MassBank Record: FFF00031



 Coprostanone; LC-APPI-QQ; MS2; CE:40 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00031
RECORD_TITLE: Coprostanone; LC-APPI-QQ; MS2; CE:40 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$CHROMATOGRAPHY: RETENTION_TIME 0.820833 min
MS$FOCUSED_ION: BASE_PEAK 81.199997 MS$FOCUSED_ION: PRECURSOR_M/Z 369.431000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-052b-5910000000-dd5261b11cb0486a5c8f PK$NUM_PEAK: 329 PK$PEAK: m/z int. rel.int. 38.599998 1850.500000 1 38.850000 3701.000000 1 39.150000 3701.000000 1 40.150000 3701.000000 1 40.400002 3701.000000 1 40.920001 18505.000000 2 41.225000 29608.000000 3 41.950001 3701.000000 1 43.090419 309033.500000 30 50.750000 3701.000000 1 51.150000 3701.000000 1 51.500000 1850.500000 1 51.900002 1850.500000 1 53.000000 9252.500000 1 53.799999 9252.500000 1 54.099998 14804.000000 1 55.048393 1036280.000000 100 57.108938 3188411.500000 309 58.500000 1850.500000 1 58.900002 1850.500000 1 59.700001 1850.500000 1 63.799999 1850.500000 1 64.099998 1850.500000 1 64.781818 20355.500000 2 65.199997 11103.000000 1 65.400002 9252.500000 1 67.086521 2883079.000000 279 69.097235 6023377.500000 583 71.111905 3419724.000000 331 72.250000 3701.000000 1 75.599998 1850.500000 1 77.135293 125834.000000 12 79.005970 1859752.500000 180 81.082982 9829856.000000 952 83.079413 4350525.500000 421 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