MassBank Record: FFF00026



 Coprostanone; LC-APPI-QQ; MS2; CE:30 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00026
RECORD_TITLE: Coprostanone; LC-APPI-QQ; MS2; CE:30 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$CHROMATOGRAPHY: RETENTION_TIME 0.820833 min
MS$FOCUSED_ION: BASE_PEAK 387.399994 MS$FOCUSED_ION: PRECURSOR_M/Z 387.449000 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000b-3922000000-f52efe977c937154af64 PK$NUM_PEAK: 324 PK$PEAK: m/z int. rel.int. 40.599998 1850.500000 1 41.000000 1850.500000 1 41.299999 3701.000000 1 42.400002 1850.500000 1 42.799999 3701.000000 1 43.000000 7402.000000 3 43.299999 1850.500000 1 43.500000 1850.500000 1 52.900002 1850.500000 1 54.500000 1850.500000 1 55.026666 27757.500000 10 55.799999 1850.500000 1 56.099998 11103.000000 4 57.036842 281276.000000 99 57.850000 3701.000000 1 58.200001 3701.000000 1 64.900002 1850.500000 1 65.099998 1850.500000 1 65.500000 1850.500000 1 67.015152 122133.000000 43 69.077406 442269.500000 156 70.099998 7402.000000 3 71.086666 277575.000000 98 77.000000 5551.500000 2 77.599998 1850.500000 1 77.800003 3701.000000 1 78.000000 1850.500000 1 79.046153 48113.000000 17 79.699997 9252.500000 3 79.983334 22206.000000 8 81.059799 1472998.000000 521 82.083332 11103.000000 4 83.087463 619917.500000 219 84.099998 5551.500000 2 84.360002 18505.000000 7 85.107874 235013.500000 83 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