MassBank Record: FFF00040



 Cholestanol; LC-APPI-QQ; MS2; CE:20 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00040
RECORD_TITLE: Cholestanol; LC-APPI-QQ; MS2; CE:20 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 0.820850 min
MS$FOCUSED_ION: BASE_PEAK 371.299988 MS$FOCUSED_ION: PRECURSOR_M/Z 371.451000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-00di-1429000000-632934ca4325ec673cfb PK$NUM_PEAK: 274 PK$PEAK: m/z int. rel.int. 39.099998 1850.500000 1 40.950001 3701.000000 1 42.900002 3701.000000 1 43.200001 3701.000000 1 53.900002 1850.500000 1 54.400002 1850.500000 1 54.980000 18505.000000 1 55.500000 1850.500000 1 56.250000 3701.000000 1 57.116666 22206.000000 1 57.599998 1850.500000 1 65.400002 1850.500000 1 66.250000 3701.000000 1 66.784617 24056.500000 1 67.199997 20355.500000 1 68.099998 3701.000000 1 69.014285 77721.000000 3 69.800003 1850.500000 1 70.000000 3701.000000 1 70.868752 29608.000000 1 72.199997 1850.500000 1 78.400002 7402.000000 1 79.000000 5551.500000 1 79.500000 5551.500000 1 81.103356 551449.000000 21 82.025000 7402.000000 1 83.071951 303482.000000 12 84.199997 1850.500000 1 84.933334 44412.000000 2 90.599998 1850.500000 1 90.800003 5551.500000 1 91.049999 11103.000000 1 91.300003 1850.500000 1 91.649998 3701.000000 1 92.992308 48113.000000 2 95.009126 1439689.000000 56 96.000000 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243.650002 3701.000000 1 243.949997 3701.000000 1 244.300003 1850.500000 1 245.152755 235013.500000 9 246.199997 1850.500000 1 247.249167 444120.000000 17 248.399994 3701.000000 1 249.361904 38860.500000 2 250.199997 1850.500000 1 250.849998 3701.000000 1 253.100006 1850.500000 1 253.800003 1850.500000 1 256.700012 1850.500000 1 257.500000 7402.000000 1 257.799988 3701.000000 1 258.150009 14804.000000 1 258.399994 9252.500000 1 259.255171 214658.000000 8 260.100006 1850.500000 1 261.269444 666180.000000 26 262.500000 1850.500000 1 262.799988 1850.500000 1 263.075005 7402.000000 1 263.399994 9252.500000 1 265.100006 1850.500000 1 265.399994 1850.500000 1 266.899994 3701.000000 1 267.100006 1850.500000 1 267.299988 1850.500000 1 270.799988 1850.500000 1 271.150009 3701.000000 1 271.799988 3701.000000 1 272.400000 9252.500000 1 273.170001 111030.000000 4 275.280645 286827.500000 11 277.399994 3701.000000 1 285.000000 1850.500000 1 285.200012 1850.500000 1 286.000000 1850.500000 1 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