MassBank Record: FFF00013



 Coprostanol; 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: FFF00013
RECORD_TITLE: Coprostanol; LC-APPI-QQ; MS2; CE:20 V; [M-H2O+H]+
DATE: 2016.01.19 (2011.01.18, 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$NAME: Coprostanol CH$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?/m1/s1 CH$LINK: CAS 360-68-9 CH$LINK: LIPIDBANK SST9060 CH$LINK: INCHIKEY QYIXCDOBOSTCEI-WXXXDBQUSA-N
AC$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 0.820867 min
MS$FOCUSED_ION: BASE_PEAK 371.500000 MS$FOCUSED_ION: PRECURSOR_M/Z 371.466000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-00di-1429000000-41bb85dd1264aa26bd51 PK$NUM_PEAK: 269 PK$PEAK: m/z int. rel.int. 40.799999 1850.500000 1 41.000000 1850.500000 1 41.200001 1850.500000 1 43.199999 7402.000000 1 53.099998 1850.500000 1 53.400002 1850.500000 1 55.000000 14804.000000 1 55.400000 7402.000000 1 55.750000 3701.000000 1 57.000000 20355.500000 1 57.212501 14804.000000 1 65.699997 1850.500000 1 65.900002 1850.500000 1 66.909525 38860.500000 2 67.271429 25907.000000 1 67.800003 1850.500000 1 68.000000 1850.500000 1 68.300003 3701.000000 1 68.900002 31458.500000 1 69.133331 44412.000000 2 69.950001 3701.000000 1 70.199997 1850.500000 1 70.912123 61066.500000 3 73.099998 1850.500000 1 76.800003 3701.000000 1 78.699997 7402.000000 1 78.950001 11103.000000 1 79.199997 5551.500000 1 79.400002 5551.500000 1 81.088542 710592.000000 32 82.124998 7402.000000 1 83.102857 259070.000000 11 83.800003 3701.000000 1 84.884617 24056.500000 1 85.335717 25907.000000 1 85.900002 3701.000000 1 89.049999 3701.000000 1 90.599998 1850.500000 1 90.800003 1850.500000 1 91.199997 1850.500000 1 92.099998 5551.500000 1 93.272729 40711.000000 2 93.775002 22206.000000 1 95.046883 1424885.000000 63 97.096875 473728.000000 21 98.000000 1850.500000 1 98.599998 7402.000000 1 98.900002 11103.000000 1 99.199997 7402.000000 1 100.599998 1850.500000 1 103.000000 1850.500000 1 104.049999 3701.000000 1 104.300003 1850.500000 1 104.599998 1850.500000 1 104.800003 3701.000000 1 105.224998 7402.000000 1 105.699997 5551.500000 1 105.950001 7402.000000 1 107.033721 159143.000000 7 109.057801 1245386.500000 55 111.070286 647675.000000 29 113.130770 24056.500000 1 115.099998 1850.500000 1 118.000000 1850.500000 1 118.800003 5551.500000 1 119.099998 7402.000000 1 119.633331 11103.000000 1 119.975000 7402.000000 1 121.044803 516289.500000 23 123.034867 764256.500000 34 123.800003 9252.500000 1 125.117895 351595.000000 16 127.039999 18505.000000 1 127.900002 1850.500000 1 128.700000 9252.500000 1 129.000000 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216508.500000 10 248.050003 7402.000000 1 248.500000 1850.500000 1 248.800003 3701.000000 1 249.523531 31458.500000 1 256.399994 1850.500000 1 257.100006 5551.500000 1 257.399994 7402.000000 1 257.899994 3701.000000 1 258.100006 9252.500000 1 258.600006 11103.000000 1 259.241667 310884.000000 14 260.200002 5551.500000 1 261.315434 575505.500000 26 263.200012 11103.000000 1 266.500000 1850.500000 1 266.899994 1850.500000 1 267.250000 3701.000000 1 267.700012 1850.500000 1 269.600006 1850.500000 1 271.700012 3701.000000 1 272.200012 1850.500000 1 272.799988 7402.000000 1 273.215997 92525.000000 4 274.500000 3701.000000 1 275.259849 244266.000000 11 276.799988 1850.500000 1 277.299988 3701.000000 1 277.650009 3701.000000 1 279.500000 1850.500000 1 280.799988 1850.500000 1 285.500000 1850.500000 1 286.299988 1850.500000 1 286.500000 1850.500000 1 287.108702 42561.500000 2 287.399994 22206.000000 1 288.299988 1850.500000 1 288.500000 1850.500000 1 289.345832 177648.000000 8 290.299988 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