ACCESSION: MSBNK-PFOS_research_group-FFF00004
RECORD_TITLE: Cholesterol; LC-APPI-QQ; MS2; CE:30 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 0.820850 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: splash10-00kb-2942000000-af9cc3c672c121907d62
PK$NUM_PEAK: 282
PK$PEAK: m/z int. rel.int.
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39.299999 1850.500000 1
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42.250000 3701.000000 1
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81.065683 4389386.000000 230
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175.088596 4348675.000000 227
176.287502 14804.000000 1
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203.899994 5551.500000 1
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215.135256 3464136.000000 181
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//
