ACCESSION: MSBNK-PFOS_research_group-FFF00152
RECORD_TITLE: Epicholestanol; LC-APPI-QQ; MS2; CE:60 V; [M-H2O+H]+
DATE: 2016.01.19 (Created 2011.04.04, 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$NAME: Epicholestanol
CH$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?/m0/s1
CH$LINK: CAS
516-95-0
CH$LINK: LIPIDBANK
SST0206
CH$LINK: INCHIKEY
QYIXCDOBOSTCEI-LNXFVTSZSA-N
AC$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$FOCUSED_ION: BASE_PEAK 67.099998
MS$FOCUSED_ION: PRECURSOR_M/Z 371.300000
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-05o1-9100000000-64121ba28bf95483caab
PK$NUM_PEAK: 253
PK$PEAK: m/z int. rel.int.
38.800001 5551.500000 1
39.500000 3701.000000 1
40.000000 3701.000000 1
41.157895 140638.000000 21
42.200001 9252.500000 1
43.144736 281276.000000 41
44.299999 1850.500000 1
45.200001 1850.500000 1
51.200001 3701.000000 1
51.400002 3701.000000 1
52.000000 1850.500000 1
52.799999 9252.500000 1
53.172728 20355.500000 3
53.400002 11103.000000 2
55.115706 1991138.000000 291
57.175490 943755.000000 138
58.599998 1850.500000 1
63.750000 3701.000000 1
64.300003 3701.000000 1
65.155555 33309.000000 5
65.588234 31458.500000 5
67.126107 4011884.000000 586
69.133928 3218019.500000 470
71.120555 333090.000000 49
72.300003 3701.000000 1
72.975000 7402.000000 1
73.199997 1850.500000 1
73.699997 1850.500000 1
74.300003 1850.500000 1
75.000000 1850.500000 1
75.599998 1850.500000 1
76.000000 3701.000000 1
77.079200 231312.500000 34
79.042016 2387145.000000 349
81.123984 6696959.500000 979
83.123541 951157.000000 139
84.699997 7402.000000 1
84.986667 27757.500000 4
85.300003 18505.000000 3
87.000000 1850.500000 1
88.350002 3701.000000 1
88.699997 1850.500000 1
89.350002 7402.000000 1
89.599998 3701.000000 1
91.079555 832725.000000 122
93.114956 3514099.500000 514
95.080612 6833896.500000 999
97.174242 244266.000000 36
97.850002 3701.000000 1
100.199997 1850.500000 1
102.400002 1850.500000 1
103.049999 7402.000000 1
103.300003 1850.500000 1
103.600000 11103.000000 2
104.099998 9252.500000 1
105.048176 507037.000000 74
107.038677 1846799.000000 270
109.125252 1831995.000000 268
110.200000 9252.500000 1
111.025000 14804.000000 2
111.400002 3701.000000 1
111.599998 1850.500000 1
114.099998 1850.500000 1
114.900002 1850.500000 1
115.250000 3701.000000 1
115.699997 1850.500000 1
116.099998 1850.500000 1
116.800002 9252.500000 1
117.228571 25907.000000 4
117.699997 1850.500000 1
119.105618 329389.000000 48
121.132515 603263.000000 88
122.000000 7402.000000 1
123.085599 231312.500000 34
124.199997 1850.500000 1
124.450001 7402.000000 1
127.199997 1850.500000 1
128.899994 1850.500000 1
129.100006 3701.000000 1
130.000000 3701.000000 1
130.300003 3701.000000 1
130.810002 18505.000000 3
131.200003 18505.000000 3
132.100006 7402.000000 1
132.399994 11103.000000 2
133.080003 129535.000000 19
133.699997 5551.500000 1
135.155761 401558.500000 59
135.899994 1850.500000 1
136.100006 1850.500000 1
136.399994 1850.500000 1
136.650002 3701.000000 1
137.237503 29608.000000 4
141.600006 1850.500000 1
141.800003 1850.500000 1
142.050003 3701.000000 1
142.800003 1850.500000 1
144.000000 5551.500000 1
144.449997 3701.000000 1
145.030002 18505.000000 3
145.300003 14804.000000 2
145.600006 3701.000000 1
146.100006 9252.500000 1
147.148573 129535.000000 19
147.800003 7402.000000 1
148.199997 3701.000000 1
148.399994 12953.500000 2
149.238461 96226.000000 14
151.300003 5551.500000 1
152.000000 1850.500000 1
155.899994 1850.500000 1
156.600006 3701.000000 1
157.100006 1850.500000 1
157.600006 3701.000000 1
158.150002 3701.000000 1
158.399994 1850.500000 1
159.066671 11103.000000 2
159.399994 5551.500000 1
159.699997 1850.500000 1
160.100001 5551.500000 1
160.399994 3701.000000 1
160.600006 5551.500000 1
161.107142 51814.000000 8
161.650002 11103.000000 2
162.300003 1850.500000 1
163.083336 22206.000000 3
164.800003 1850.500000 1
167.100006 1850.500000 1
173.000000 7402.000000 1
173.399994 3701.000000 1
173.600006 1850.500000 1
173.800003 5551.500000 1
174.000000 3701.000000 1
174.199997 1850.500000 1
174.399994 1850.500000 1
174.600006 3701.000000 1
175.383329 11103.000000 2
176.500000 1850.500000 1
176.849998 3701.000000 1
177.199997 7402.000000 1
177.949997 3701.000000 1
178.199997 1850.500000 1
179.100006 1850.500000 1
183.899994 1850.500000 1
186.899994 1850.500000 1
187.100006 1850.500000 1
187.300003 3701.000000 1
188.899994 5551.500000 1
189.150002 7402.000000 1
189.650002 3701.000000 1
191.100006 3701.000000 1
191.300003 1850.500000 1
192.399994 1850.500000 1
193.699997 1850.500000 1
201.199997 1850.500000 1
201.600000 9252.500000 1
202.050003 3701.000000 1
202.349998 3701.000000 1
202.949997 3701.000000 1
203.600006 1850.500000 1
206.050003 3701.000000 1
207.100006 3701.000000 1
208.699997 1850.500000 1
215.000000 5551.500000 1
215.250000 3701.000000 1
215.500000 7402.000000 1
215.800003 3701.000000 1
216.100006 1850.500000 1
216.400002 7402.000000 1
217.000000 1850.500000 1
217.600006 1850.500000 1
218.100006 1850.500000 1
218.500000 1850.500000 1
227.699997 1850.500000 1
228.300003 7402.000000 1
229.199997 9252.500000 1
229.399994 1850.500000 1
229.600006 1850.500000 1
230.199997 1850.500000 1
231.000000 1850.500000 1
231.800003 1850.500000 1
233.000000 1850.500000 1
233.199997 1850.500000 1
236.699997 1850.500000 1
239.000000 1850.500000 1
239.199997 1850.500000 1
240.100006 1850.500000 1
240.349998 7402.000000 1
241.300003 3701.000000 1
241.500000 1850.500000 1
242.000000 1850.500000 1
242.300003 1850.500000 1
242.500000 3701.000000 1
243.000000 3701.000000 1
243.199997 7402.000000 1
243.600006 1850.500000 1
244.100006 1850.500000 1
245.000000 1850.500000 1
245.600006 1850.500000 1
247.600006 1850.500000 1
251.399994 1850.500000 1
252.199997 1850.500000 1
253.100006 1850.500000 1
253.500000 3701.000000 1
254.899994 3701.000000 1
256.299988 1850.500000 1
256.899994 1850.500000 1
257.299998 5551.500000 1
258.000000 1850.500000 1
258.200012 3701.000000 1
258.399994 1850.500000 1
258.899994 1850.500000 1
259.150009 7402.000000 1
259.449997 3701.000000 1
260.600006 1850.500000 1
265.000000 1850.500000 1
265.500000 1850.500000 1
266.299988 3701.000000 1
267.200012 1850.500000 1
268.899994 1850.500000 1
269.500000 1850.500000 1
270.700012 1850.500000 1
271.000000 1850.500000 1
271.299988 3701.000000 1
271.899994 1850.500000 1
272.100006 1850.500000 1
273.600006 3701.000000 1
273.899994 1850.500000 1
279.000000 1850.500000 1
281.000000 1850.500000 1
282.100006 3701.000000 1
283.899994 1850.500000 1
284.899994 3701.000000 1
285.349991 3701.000000 1
286.299988 1850.500000 1
286.500000 3701.000000 1
293.700012 1850.500000 1
300.100006 1850.500000 1
311.399994 1850.500000 1
313.299988 1850.500000 1
313.600006 1850.500000 1
313.799988 1850.500000 1
315.299988 1850.500000 1
315.500000 1850.500000 1
326.399994 1850.500000 1
327.700012 1850.500000 1
328.100006 3701.000000 1
341.299988 1850.500000 1
341.899994 1850.500000 1
342.100006 1850.500000 1
342.600006 1850.500000 1
352.000000 1850.500000 1
354.500000 3701.000000 1
//
