ACCESSION: MSBNK-PFOS_research_group-FFF00036
RECORD_TITLE: Cholestanol; LC-APPI-QQ; MS2; CE:60 V; [M-H2O+H]+
DATE: 2016.01.19 (Created 2011.01.24, 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$NAME: Cholestanol
CH$COMPOUND_CLASS: Natural Product; Sterol
CH$FORMULA: C27H48O
CH$EXACT_MASS: 388.37052
CH$SMILES: C(C)(C1)(C(C(C)CCCC(C)C)4)C(CC4)C(C2)C(C(C)(C3)C([H])(CC(C3)O)C2)C1
CH$IUPAC: InChI=1S/C27H48O/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/h18-25,28H,6-17H2,1-5H3/t19?,20-,21-,22?,23?,24?,25?,26?,27?/m0/s1
CH$LINK: CAS
80-97-7
CH$LINK: LIPIDBANK
SST0005
CH$LINK: INCHIKEY
QYIXCDOBOSTCEI-JKUMBUQESA-N
AC$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$FOCUSED_ION: BASE_PEAK 94.800003
MS$FOCUSED_ION: PRECURSOR_M/Z 371.451000
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-05o1-9100000000-a9c9f7f281719a2c333f
PK$NUM_PEAK: 287
PK$PEAK: m/z int. rel.int.
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//
