ACCESSION: MSBNK-PFOS_research_group-FFF00013
RECORD_TITLE: Coprostanol; LC-APPI-QQ; MS2; CE:20 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 0.820867 min
MS$FOCUSED_ION: BASE_PEAK 371.500000
MS$FOCUSED_ION: PRECURSOR_M/Z 371.466000
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-00di-1429000000-41bb85dd1264aa26bd51
PK$NUM_PEAK: 269
PK$PEAK: m/z int. rel.int.
40.799999 1850.500000 1
41.000000 1850.500000 1
41.200001 1850.500000 1
43.199999 7402.000000 1
53.099998 1850.500000 1
53.400002 1850.500000 1
55.000000 14804.000000 1
55.400000 7402.000000 1
55.750000 3701.000000 1
57.000000 20355.500000 1
57.212501 14804.000000 1
65.699997 1850.500000 1
65.900002 1850.500000 1
66.909525 38860.500000 2
67.271429 25907.000000 1
67.800003 1850.500000 1
68.000000 1850.500000 1
68.300003 3701.000000 1
68.900002 31458.500000 1
69.133331 44412.000000 2
69.950001 3701.000000 1
70.199997 1850.500000 1
70.912123 61066.500000 3
73.099998 1850.500000 1
76.800003 3701.000000 1
78.699997 7402.000000 1
78.950001 11103.000000 1
79.199997 5551.500000 1
79.400002 5551.500000 1
81.088542 710592.000000 32
82.124998 7402.000000 1
83.102857 259070.000000 11
83.800003 3701.000000 1
84.884617 24056.500000 1
85.335717 25907.000000 1
85.900002 3701.000000 1
89.049999 3701.000000 1
90.599998 1850.500000 1
90.800003 1850.500000 1
91.199997 1850.500000 1
92.099998 5551.500000 1
93.272729 40711.000000 2
93.775002 22206.000000 1
95.046883 1424885.000000 63
97.096875 473728.000000 21
98.000000 1850.500000 1
98.599998 7402.000000 1
98.900002 11103.000000 1
99.199997 7402.000000 1
100.599998 1850.500000 1
103.000000 1850.500000 1
104.049999 3701.000000 1
104.300003 1850.500000 1
104.599998 1850.500000 1
104.800003 3701.000000 1
105.224998 7402.000000 1
105.699997 5551.500000 1
105.950001 7402.000000 1
107.033721 159143.000000 7
109.057801 1245386.500000 55
111.070286 647675.000000 29
113.130770 24056.500000 1
115.099998 1850.500000 1
118.000000 1850.500000 1
118.800003 5551.500000 1
119.099998 7402.000000 1
119.633331 11103.000000 1
119.975000 7402.000000 1
121.044803 516289.500000 23
123.034867 764256.500000 34
123.800003 9252.500000 1
125.117895 351595.000000 16
127.039999 18505.000000 1
127.900002 1850.500000 1
128.700000 9252.500000 1
129.000000 9252.500000 1
129.500000 3701.000000 1
131.699997 3701.000000 1
132.000000 1850.500000 1
132.600006 5551.500000 1
133.077779 33309.000000 1
134.140001 27757.500000 1
135.084615 1106599.000000 49
137.093438 592160.000000 26
138.050003 3701.000000 1
138.399994 3701.000000 1
139.131817 81422.000000 4
140.750000 3701.000000 1
141.100006 1850.500000 1
141.449997 3701.000000 1
141.899994 1850.500000 1
144.899994 3701.000000 1
145.699997 1850.500000 1
146.100006 1850.500000 1
146.349998 3701.000000 1
147.199999 81422.000000 4
149.121702 1262041.000000 56
149.800003 5551.500000 1
150.100006 1850.500000 1
151.104013 553299.500000 25
151.800003 5551.500000 1
153.020690 53664.500000 2
153.399994 9252.500000 1
155.000000 5551.500000 1
157.800003 1850.500000 1
159.000000 1850.500000 1
159.399994 3701.000000 1
159.699997 1850.500000 1
159.949997 7402.000000 1
161.090910 81422.000000 4
161.781819 20355.500000 1
163.157475 953007.500000 42
165.121927 557000.500000 25
165.800003 3701.000000 1
166.300003 1850.500000 1
166.800003 1850.500000 1
167.100006 16654.500000 1
172.300003 1850.500000 1
172.699997 3701.000000 1
172.899994 1850.500000 1
173.349998 3701.000000 1
173.800003 1850.500000 1
174.300003 7402.000000 1
175.267997 92525.000000 4
176.174999 7402.000000 1
177.201892 782761.500000 35
178.399994 7402.000000 1
179.180666 555150.000000 25
180.199997 1850.500000 1
180.974998 7402.000000 1
181.342858 12953.500000 1
183.250000 3701.000000 1
184.899994 1850.500000 1
186.100006 1850.500000 1
186.849998 3701.000000 1
187.199997 1850.500000 1
187.399994 1850.500000 1
187.600006 1850.500000 1
188.000000 9252.500000 1
189.199216 471877.500000 21
190.000000 1850.500000 1
191.161650 381203.000000 17
191.699997 9252.500000 1
192.000000 1850.500000 1
193.198666 555150.000000 25
193.800003 3701.000000 1
194.100006 1850.500000 1
194.500000 1850.500000 1
195.100006 3701.000000 1
195.500000 3701.000000 1
199.150002 3701.000000 1
200.800003 3701.000000 1
201.300003 3701.000000 1
201.699997 3701.000000 1
202.100006 3701.000000 1
203.134782 595861.000000 26
203.899994 3701.000000 1
205.213726 377502.000000 17
207.175177 1043682.000000 46
208.100006 3701.000000 1
208.699997 1850.500000 1
209.000000 1850.500000 1
213.800003 1850.500000 1
214.199997 1850.500000 1
214.934782 42561.500000 2
217.179311 482980.500000 21
218.000000 5551.500000 1
218.399994 1850.500000 1
219.024617 120282.500000 5
221.189473 351595.000000 16
223.100006 5551.500000 1
229.500000 1850.500000 1
229.960001 18505.000000 1
231.213979 344193.000000 15
232.200002 16654.500000 1
233.209092 244266.000000 11
234.300003 7402.000000 1
235.146156 96226.000000 4
236.399994 1850.500000 1
239.100006 1850.500000 1
240.849998 3701.000000 1
241.150002 7402.000000 1
241.399994 1850.500000 1
242.800003 3701.000000 1
243.000000 5551.500000 1
243.500000 3701.000000 1
243.899994 1850.500000 1
244.200003 12953.500000 1
245.231846 290528.500000 13
246.100001 5551.500000 1
246.500000 3701.000000 1
247.323933 216508.500000 10
248.050003 7402.000000 1
248.500000 1850.500000 1
248.800003 3701.000000 1
249.523531 31458.500000 1
256.399994 1850.500000 1
257.100006 5551.500000 1
257.399994 7402.000000 1
257.899994 3701.000000 1
258.100006 9252.500000 1
258.600006 11103.000000 1
259.241667 310884.000000 14
260.200002 5551.500000 1
261.315434 575505.500000 26
263.200012 11103.000000 1
266.500000 1850.500000 1
266.899994 1850.500000 1
267.250000 3701.000000 1
267.700012 1850.500000 1
269.600006 1850.500000 1
271.700012 3701.000000 1
272.200012 1850.500000 1
272.799988 7402.000000 1
273.215997 92525.000000 4
274.500000 3701.000000 1
275.259849 244266.000000 11
276.799988 1850.500000 1
277.299988 3701.000000 1
277.650009 3701.000000 1
279.500000 1850.500000 1
280.799988 1850.500000 1
285.500000 1850.500000 1
286.299988 1850.500000 1
286.500000 1850.500000 1
287.108702 42561.500000 2
287.399994 22206.000000 1
288.299988 1850.500000 1
288.500000 1850.500000 1
289.345832 177648.000000 8
290.299988 1850.500000 1
300.100006 1850.500000 1
300.700012 1850.500000 1
301.192305 48113.000000 2
302.399994 1850.500000 1
303.274994 14804.000000 1
303.600006 12953.500000 1
313.000000 3701.000000 1
313.299988 3701.000000 1
313.700012 1850.500000 1
314.399994 3701.000000 1
315.287344 146189.500000 6
317.399994 1850.500000 1
327.150009 3701.000000 1
327.899994 3701.000000 1
328.299988 3701.000000 1
329.100006 7402.000000 1
329.299988 5551.500000 1
329.533335 11103.000000 1
330.500000 1850.500000 1
339.200012 1850.500000 1
341.100006 1850.500000 1
342.000000 1850.500000 1
342.399994 3701.000000 1
342.899994 5551.500000 1
343.100006 1850.500000 1
343.399994 1850.500000 1
353.266673 11103.000000 1
353.700012 5551.500000 1
354.399994 1850.500000 1
355.200012 3701.000000 1
356.335295 31458.500000 1
367.100006 1850.500000 1
367.700012 1850.500000 1
368.500000 1850.500000 1
368.799998 5551.500000 1
369.200012 1850.500000 1
369.600006 11103.000000 1
371.412872 22513183.000000 999
//
