ACCESSION: MSBNK-PFOS_research_group-FFF00006
RECORD_TITLE: Cholesterol; LC-APPI-QQ; MS2; CE:10 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 0.820867 min
MS$FOCUSED_ION: BASE_PEAK 369.399994
MS$FOCUSED_ION: PRECURSOR_M/Z 369.420000
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-014i-0009000000-e11afbeb177db0bd0238
PK$NUM_PEAK: 250
PK$PEAK: m/z int. rel.int.
57.000000 1850.500000 1
57.299999 1850.500000 1
67.099998 1850.500000 1
69.099998 1850.500000 1
71.300003 1850.500000 1
79.500000 1850.500000 1
79.900002 1850.500000 1
80.400002 1850.500000 1
80.599998 3701.000000 1
81.025000 14804.000000 1
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96.400002 1850.500000 1
97.099998 7402.000000 1
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99.099998 1850.500000 1
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104.699997 1850.500000 1
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105.099998 5551.500000 1
106.999997 11103.000000 1
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108.450001 3701.000000 1
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116.599998 1850.500000 1
116.800003 1850.500000 1
119.000000 9252.500000 1
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120.099998 1850.500000 1
120.800003 12953.500000 1
121.138462 24056.500000 1
121.599998 1850.500000 1
122.400002 1850.500000 1
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131.300003 1850.500000 1
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133.300003 7402.000000 1
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134.000000 3701.000000 1
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135.045391 260920.500000 3
136.199997 1850.500000 1
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137.000000 25907.000000 1
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147.800003 5551.500000 1
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161.081462 379352.500000 5
161.800003 1850.500000 1
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163.150001 59216.000000 1
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175.013253 153591.500000 2
176.100006 1850.500000 1
176.450001 7402.000000 1
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177.299999 14804.000000 1
177.899994 1850.500000 1
178.199997 1850.500000 1
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201.207693 48113.000000 1
203.062500 222060.000000 3
204.100006 1850.500000 1
205.116666 44412.000000 1
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213.100006 1850.500000 1
213.500000 1850.500000 1
213.699997 1850.500000 1
214.100001 5551.500000 1
214.500000 9252.500000 1
215.077142 194302.500000 3
216.100006 1850.500000 1
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219.256452 114731.000000 2
221.100000 18505.000000 1
221.600006 9252.500000 1
228.399994 1850.500000 1
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230.100006 1850.500000 1
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231.500000 5551.500000 1
232.399994 1850.500000 1
233.201726 321987.000000 4
234.500000 1850.500000 1
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241.600006 5551.500000 1
243.185937 473728.000000 6
245.254718 98076.500000 1
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258.299988 1850.500000 1
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287.637045 99927.000000 1
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309.399994 1850.500000 1
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366.200012 3701.000000 1
366.550003 3701.000000 1
369.368716 76270208.000000 999
371.100006 5551.500000 1
371.349991 3701.000000 1
371.600006 1850.500000 1
394.600006 1850.500000 1
//
