MassBank Record: FFF00038



 Cholestanol; LC-APPI-QQ; MS2; CE:40 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00038
RECORD_TITLE: Cholestanol; LC-APPI-QQ; MS2; CE:40 V; [M-H2O+H]+
DATE: 2016.01.19 (2011.01.24, 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 0.820917 min
MS$FOCUSED_ION: BASE_PEAK 81.099998 MS$FOCUSED_ION: PRECURSOR_M/Z 371.451000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0532-9700000000-18116d6d0d7645732013 PK$NUM_PEAK: 306 PK$PEAK: m/z int. rel.int. 38.900002 3701.000000 1 39.599998 1850.500000 1 40.981818 20355.500000 2 41.700001 1850.500000 1 42.250000 7402.000000 1 43.299999 29608.000000 3 43.799999 1850.500000 1 44.299999 1850.500000 1 51.900002 1850.500000 1 52.599998 1850.500000 1 52.900000 5551.500000 1 53.400002 3701.000000 1 55.061755 590309.500000 59 57.086270 808668.500000 81 58.200001 1850.500000 1 59.200001 1850.500000 1 61.799999 1850.500000 1 63.200001 1850.500000 1 64.300003 1850.500000 1 65.025000 14804.000000 1 65.800003 12953.500000 1 67.071366 1706161.000000 170 69.068585 2603653.500000 260 70.099998 14804.000000 1 71.098913 680984.000000 68 71.800003 5551.500000 1 72.099998 1850.500000 1 72.599998 5551.500000 1 73.025000 7402.000000 1 73.400002 1850.500000 1 76.000000 1850.500000 1 76.500000 5551.500000 1 77.008000 46262.500000 5 77.525000 7402.000000 1 77.900002 9252.500000 1 79.016666 555150.000000 55 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