ACCESSION: MSBNK-PFOS_research_group-FFF00005
RECORD_TITLE: Cholesterol; 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$NAME: Cholesterol
CH$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$FOCUSED_ION: BASE_PEAK 369.299988
MS$FOCUSED_ION: PRECURSOR_M/Z 369.420000
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-014i-0329000000-e487e9836ed859e655f2
PK$NUM_PEAK: 288
PK$PEAK: m/z int. rel.int.
39.000000 1850.500000 1
40.099998 1850.500000 1
40.799999 3701.000000 1
41.200001 3701.000000 1
42.933334 11103.000000 1
43.350000 3701.000000 1
50.700001 1850.500000 1
51.000000 1850.500000 1
52.599998 1850.500000 1
53.100000 5551.500000 1
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54.400002 1850.500000 1
54.887501 14804.000000 1
55.099998 16654.500000 1
55.500000 7402.000000 1
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57.041667 133236.000000 2
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61.500000 1850.500000 1
65.000000 1850.500000 1
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66.587499 14804.000000 1
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68.500000 16654.500000 1
69.139759 153591.500000 2
70.000000 5551.500000 1
71.136904 310884.000000 4
71.900002 1850.500000 1
72.199997 1850.500000 1
76.199997 1850.500000 1
76.800003 3701.000000 1
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81.083334 821622.000000 10
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85.051145 242415.500000 3
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90.099998 3701.000000 1
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102.599998 1850.500000 1
103.099998 3701.000000 1
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106.970284 392306.000000 5
109.077126 1893061.500000 22
111.053876 978914.500000 12
112.400002 5551.500000 1
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116.599998 3701.000000 1
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119.067347 181349.000000 2
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123.050505 1099197.000000 13
123.942858 12953.500000 1
125.069893 688386.000000 8
125.900002 5551.500000 1
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138.000000 12953.500000 1
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147.086921 4272804.500000 51
149.051803 1950427.000000 23
149.800003 11103.000000 1
150.230769 24056.500000 1
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152.100006 1850.500000 1
152.399994 3701.000000 1
153.125925 99927.000000 1
154.199997 1850.500000 1
154.799998 5551.500000 1
155.100006 1850.500000 1
156.300003 1850.500000 1
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157.100006 5551.500000 1
157.600006 1850.500000 1
158.000000 5551.500000 1
159.070887 292379.000000 3
161.077728 6613687.000000 78
163.086364 732798.000000 9
165.097711 808668.500000 10
166.300003 3701.000000 1
166.500000 1850.500000 1
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167.300003 11103.000000 1
168.899994 3701.000000 1
169.100006 1850.500000 1
170.199997 1850.500000 1
170.399994 1850.500000 1
170.699997 5551.500000 1
171.300000 9252.500000 1
171.699997 3701.000000 1
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176.300003 5551.500000 1
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180.050003 3701.000000 1
180.300003 1850.500000 1
180.500000 1850.500000 1
180.699997 3701.000000 1
181.000000 9252.500000 1
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183.150002 3701.000000 1
183.899994 1850.500000 1
185.000000 5551.500000 1
185.300003 9252.500000 1
185.899994 5551.500000 1
187.159997 277575.000000 3
189.137807 1957829.000000 23
191.105102 362698.000000 4
191.899994 1850.500000 1
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194.000000 1850.500000 1
195.349998 7402.000000 1
198.000000 1850.500000 1
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199.033335 11103.000000 1
199.300003 9252.500000 1
199.500000 7402.000000 1
200.012499 29608.000000 1
201.119185 771658.500000 9
201.966665 11103.000000 1
203.150001 1717264.000000 20
205.126830 758705.000000 9
206.000000 1850.500000 1
207.046053 281276.000000 3
208.199997 1850.500000 1
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211.399994 1850.500000 1
213.040002 18505.000000 1
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217.115870 851230.000000 10
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220.366664 11103.000000 1
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223.500000 1850.500000 1
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227.299997 12953.500000 1
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231.180283 262771.000000 3
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234.300003 5551.500000 1
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250.300003 1850.500000 1
250.600006 1850.500000 1
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254.300003 1850.500000 1
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274.500000 1850.500000 1
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286.500000 9252.500000 1
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288.299988 1850.500000 1
288.500000 1850.500000 1
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289.700012 3701.000000 1
290.299988 1850.500000 1
290.700012 1850.500000 1
291.100006 1850.500000 1
291.349991 3701.000000 1
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//
