MassBank Record: FFF00034



 Coprostanone; LC-APPI-QQ; MS2; CE:10 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00034
RECORD_TITLE: Coprostanone; LC-APPI-QQ; MS2; CE:10 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$NAME: Coprostanone CH$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$CHROMATOGRAPHY: RETENTION_TIME 0.820850 min
MS$FOCUSED_ION: BASE_PEAK 369.399994 MS$FOCUSED_ION: PRECURSOR_M/Z 369.431000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-014i-0009000000-3d0f538e8bab6edcdb50 PK$NUM_PEAK: 242 PK$PEAK: m/z int. rel.int. 56.900002 1850.500000 1 66.850002 3701.000000 1 69.000000 1850.500000 1 70.800003 1850.500000 1 71.099998 1850.500000 1 71.400002 3701.000000 1 79.300003 1850.500000 1 79.500000 1850.500000 1 80.500000 1850.500000 1 81.099998 7402.000000 1 81.900002 1850.500000 1 83.099998 7402.000000 1 83.500000 1850.500000 1 85.049999 7402.000000 1 85.450001 3701.000000 1 91.199997 1850.500000 1 93.099998 5551.500000 1 93.599998 1850.500000 1 94.941177 31458.500000 1 95.599998 3701.000000 1 96.300003 1850.500000 1 96.500000 1850.500000 1 96.699997 3701.000000 1 97.150000 22206.000000 1 98.699997 1850.500000 1 99.300001 5551.500000 1 102.900002 1850.500000 1 104.699997 1850.500000 1 104.900002 3701.000000 1 105.099998 5551.500000 1 105.400002 1850.500000 1 106.400002 1850.500000 1 107.000000 16654.500000 1 107.300003 3701.000000 1 108.500000 1850.500000 1 109.000000 33309.000000 1 110.199997 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