ACCESSION: MSBNK-PFOS_research_group-FFF00003
RECORD_TITLE: Cholesterol; LC-APPI-QQ; MS2; CE:40 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$FOCUSED_ION: BASE_PEAK 80.900002
MS$FOCUSED_ION: PRECURSOR_M/Z 369.420000
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0532-5910000000-d5b7c9cc810db37cdc45
PK$NUM_PEAK: 281
PK$PEAK: m/z int. rel.int.
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//
