MassBank Record: FFF00037



 Cholestanol; LC-APPI-QQ; MS2; CE:50 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00037
RECORD_TITLE: Cholestanol; LC-APPI-QQ; MS2; CE:50 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 0.820900 min
MS$FOCUSED_ION: BASE_PEAK 81.300003 MS$FOCUSED_ION: PRECURSOR_M/Z 371.451000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-05o1-9300000000-0527076fac016dddd445 PK$NUM_PEAK: 295 PK$PEAK: m/z int. rel.int. 37.799999 1850.500000 1 38.599998 1850.500000 1 39.000000 1850.500000 1 39.200001 3701.000000 1 39.400002 1850.500000 1 40.799999 16654.500000 2 41.157143 51814.000000 5 41.750000 3701.000000 1 43.044059 373801.000000 35 50.500000 1850.500000 1 50.799999 5551.500000 1 51.099998 3701.000000 1 51.599998 1850.500000 1 52.916668 11103.000000 1 53.200001 11103.000000 1 53.400002 5551.500000 1 53.799999 16654.500000 2 55.048871 1802387.000000 169 56.081249 29608.000000 3 57.135340 1413782.000000 132 60.599998 1850.500000 1 63.850000 3701.000000 1 64.350002 3701.000000 1 64.599998 5551.500000 1 67.081426 3606624.500000 337 69.079955 4135867.500000 387 71.097549 755004.000000 71 72.199997 1850.500000 1 72.400002 3701.000000 1 72.699997 5551.500000 1 75.350002 3701.000000 1 75.699997 1850.500000 1 76.124998 7402.000000 1 77.111110 133236.000000 12 79.008933 1698759.000000 159 81.084373 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