MassBank Record: FFF00027



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

ACCESSION: FFF00027
RECORD_TITLE: Coprostanone; LC-APPI-QQ; MS2; CE:20 V; [M+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$NAME: Coprostanone CH$COMPOUND_CLASS: Natural Product; Sterol CH$FORMULA: C27H46O CH$EXACT_MASS: 386.35487 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/C27H46O/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/h18-20,22-25H,6-17H2,1-5H3/t19?,20-,22?,23?,24?,25?,26?,27?/m1/s1 CH$LINK: CAS 601-53-6 CH$LINK: INCHIKEY PESKGJQREUXSRR-JAGYRSRJSA-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 387.500000 MS$FOCUSED_ION: PRECURSOR_M/Z 387.449000 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000i-0009000000-4b81fd25f6028749619e PK$NUM_PEAK: 258 PK$PEAK: m/z int. rel.int. 56.700001 1850.500000 1 57.299999 1850.500000 1 66.800003 1850.500000 1 69.099998 1850.500000 1 70.699997 1850.500000 1 71.000000 1850.500000 1 71.199997 1850.500000 1 80.599998 1850.500000 1 81.099998 1850.500000 1 81.300003 1850.500000 1 81.500000 1850.500000 1 81.800003 1850.500000 1 82.649998 3701.000000 1 83.300003 1850.500000 1 83.599998 1850.500000 1 84.300003 1850.500000 1 84.599998 1850.500000 1 84.950001 3701.000000 1 85.199997 1850.500000 1 90.900002 1850.500000 1 94.699997 5551.500000 1 94.900002 7402.000000 1 95.224998 7402.000000 1 95.599998 1850.500000 1 96.500000 1850.500000 1 96.800003 1850.500000 1 97.199997 5551.500000 1 97.400002 7402.000000 1 98.000000 1850.500000 1 98.900002 1850.500000 1 105.099998 1850.500000 1 106.800003 1850.500000 1 107.000000 7402.000000 1 108.000000 1850.500000 1 108.400002 1850.500000 1 108.800003 7402.000000 1 109.099998 11103.000000 1 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