ACCESSION: MSBNK-PFOS_research_group-FFF00001
RECORD_TITLE: Cholesterol; 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$NAME: Cholesterol
CH$COMPOUND_CLASS: Natural Product; Sterol
CH$FORMULA: C27H46O
CH$EXACT_MASS: 386.35487
CH$SMILES: CC(C4)(C(CC(O)C4)=3)C(C2)C(CC3)C(C1)C(C)(C2)C(C(C)CCCC(C)C)C1
CH$IUPAC: InChI=1S/C27H46O/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/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19?,21-,22?,23?,24?,25?,26?,27?/m0/s1
CH$LINK: CAS
57-88-5
CH$LINK: LIPIDBANK
SST9061
CH$LINK: INCHIKEY
HVYWMOMLDIMFJA-LBHVWCRMSA-N
AC$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$FOCUSED_ION: BASE_PEAK 81.000000
MS$FOCUSED_ION: PRECURSOR_M/Z 369.420000
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-067m-9500000000-67743e23c20d9c3eed5c
PK$NUM_PEAK: 271
PK$PEAK: m/z int. rel.int.
38.099998 1850.500000 1
38.299999 3701.000000 1
39.000000 11103.000000 1
39.599998 3701.000000 1
41.125882 629170.000000 30
43.068073 2017045.000000 96
44.200001 3701.000000 1
45.099998 1850.500000 1
49.900002 1850.500000 1
50.599998 1850.500000 1
51.000001 14804.000000 1
52.025000 7402.000000 1
55.046705 7749894.000000 369
57.099626 4940835.000000 235
58.350000 11103.000000 1
59.099998 1850.500000 1
61.099998 1850.500000 1
61.400002 1850.500000 1
62.400002 1850.500000 1
63.200001 3701.000000 1
64.948719 144339.000000 7
67.078130 12370592.500000 589
69.065085 9243247.500000 440
71.111496 1867154.500000 89
72.099998 5551.500000 1
73.599998 1850.500000 1
74.000000 1850.500000 1
74.300003 1850.500000 1
74.699997 1850.500000 1
74.950001 3701.000000 1
77.034329 991868.000000 47
79.016466 8001562.000000 381
81.085378 20982819.500000 999
83.081250 4618848.000000 220
85.129412 188751.000000 9
86.049999 3701.000000 1
86.900002 1850.500000 1
87.300003 3701.000000 1
87.500000 3701.000000 1
87.900002 5551.500000 1
91.031129 9987148.500000 475
93.078157 13673344.500000 651
95.030215 16297353.500000 776
97.077647 943755.000000 45
98.199997 3701.000000 1
100.500000 1850.500000 1
100.750000 3701.000000 1
101.099998 1850.500000 1
101.300003 5551.500000 1
102.099998 20355.500000 1
105.025764 16591583.000000 790
107.026007 8082984.000000 385
109.065295 7464917.000000 355
110.183331 11103.000000 1
111.035555 83272.500000 4
111.800003 1850.500000 1
113.500000 1850.500000 1
113.800003 3701.000000 1
114.199997 1850.500000 1
114.971930 105478.500000 5
117.066159 1213928.000000 58
119.033533 8366110.500000 398
121.061129 2361238.000000 112
123.072167 751303.000000 36
123.850002 3701.000000 1
124.199997 1850.500000 1
124.400002 1850.500000 1
124.900002 3701.000000 1
125.800003 1850.500000 1
126.599998 3701.000000 1
128.100002 72169.500000 3
129.124309 334940.500000 16
131.084562 1582177.500000 75
133.079872 3769468.500000 179
135.053676 2013344.000000 96
135.983332 11103.000000 1
136.250000 7402.000000 1
137.155557 83272.500000 4
140.874996 7402.000000 1
141.100006 9252.500000 1
142.011765 31458.500000 1
143.023188 255369.000000 12
145.017537 1983736.000000 94
147.079889 4011884.000000 191
148.000000 12953.500000 1
149.102439 455223.000000 22
150.050003 3701.000000 1
150.399994 1850.500000 1
150.600006 1850.500000 1
150.899994 9252.500000 1
151.399994 9252.500000 1
153.199997 3701.000000 1
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154.000000 1850.500000 1
154.500000 7402.000000 1
155.000000 9252.500000 1
155.424995 7402.000000 1
156.087505 14804.000000 1
157.048836 159143.000000 8
159.088475 1091795.000000 52
161.084543 1580327.000000 75
162.250000 14804.000000 1
163.446152 48113.000000 2
164.800003 3701.000000 1
165.100006 3701.000000 1
166.000000 1850.500000 1
166.399999 5551.500000 1
167.000000 1850.500000 1
168.199997 1850.500000 1
168.399994 1850.500000 1
169.000000 7402.000000 1
169.666667 11103.000000 1
170.926923 96226.000000 5
173.131901 301631.500000 14
173.820001 18505.000000 1
175.070943 216508.500000 10
176.500000 1850.500000 1
177.174999 7402.000000 1
177.500000 9252.500000 1
177.899994 1850.500000 1
178.600006 1850.500000 1
179.374996 7402.000000 1
179.600006 1850.500000 1
182.100006 1850.500000 1
182.399994 1850.500000 1
182.699997 1850.500000 1
183.000000 3701.000000 1
183.349998 11103.000000 1
183.650002 3701.000000 1
183.899994 1850.500000 1
184.399994 7402.000000 1
185.190589 157292.500000 7
185.900001 44412.000000 2
187.056002 92525.000000 4
188.000000 3701.000000 1
188.300003 3701.000000 1
189.217855 51814.000000 2
190.800003 3701.000000 1
191.199997 3701.000000 1
193.199997 3701.000000 1
193.500000 1850.500000 1
194.800003 1850.500000 1
195.100006 1850.500000 1
195.500000 1850.500000 1
196.100006 1850.500000 1
196.849998 3701.000000 1
197.199997 3701.000000 1
197.699997 3701.000000 1
198.199997 3701.000000 1
198.500000 7402.000000 1
199.157894 140638.000000 7
200.176922 48113.000000 2
201.192500 148040.000000 7
202.000000 1850.500000 1
202.600006 1850.500000 1
203.025002 14804.000000 1
203.500000 5551.500000 1
204.800003 3701.000000 1
205.199997 3701.000000 1
205.399994 1850.500000 1
205.600006 1850.500000 1
207.100006 1850.500000 1
207.399994 1850.500000 1
208.300003 1850.500000 1
210.899994 3701.000000 1
211.349998 3701.000000 1
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212.199997 1850.500000 1
212.500000 1850.500000 1
213.080005 18505.000000 1
213.937496 14804.000000 1
215.012501 44412.000000 2
215.899994 1850.500000 1
216.100006 3701.000000 1
217.077781 16654.500000 1
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219.000000 3701.000000 1
220.899994 1850.500000 1
223.300003 1850.500000 1
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225.300003 3701.000000 1
226.400000 9252.500000 1
227.075005 7402.000000 1
228.100006 3701.000000 1
229.199997 14804.000000 1
229.399994 9252.500000 1
231.100006 5551.500000 1
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273.000000 1850.500000 1
273.200012 3701.000000 1
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283.299988 1850.500000 1
284.250000 3701.000000 1
285.100006 1850.500000 1
285.500000 3701.000000 1
287.349991 3701.000000 1
289.100006 1850.500000 1
290.899994 1850.500000 1
292.299988 1850.500000 1
298.799988 1850.500000 1
299.100006 1850.500000 1
299.399994 3701.000000 1
301.600006 1850.500000 1
313.250000 3701.000000 1
313.500000 1850.500000 1
325.600006 1850.500000 1
327.399994 1850.500000 1
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337.500000 1850.500000 1
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353.399994 1850.500000 1
369.100006 5551.500000 1
369.500000 1850.500000 1
369.700012 1850.500000 1
//
