MassBank Record: FFF00025



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

ACCESSION: FFF00025
RECORD_TITLE: Coprostanone; LC-APPI-QQ; MS2; CE:40 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$CHROMATOGRAPHY: RETENTION_TIME 0.820883 min
MS$FOCUSED_ION: BASE_PEAK 94.699997 MS$FOCUSED_ION: PRECURSOR_M/Z 387.449000 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0532-7910000000-c4ed8d50929be2cf9b9d PK$NUM_PEAK: 330 PK$PEAK: m/z int. rel.int. 39.049999 3701.000000 1 40.900002 3701.000000 1 41.300001 7402.000000 1 42.450001 11103.000000 2 42.991666 44412.000000 9 52.950001 3701.000000 1 53.400002 1850.500000 1 53.599998 1850.500000 1 54.074999 7402.000000 1 55.083674 181349.000000 36 56.099998 11103.000000 2 57.107595 730947.500000 145 58.150000 7402.000000 1 64.750000 3701.000000 1 65.000000 3701.000000 1 65.300003 5551.500000 1 65.500000 1850.500000 1 67.013906 625469.000000 124 69.079518 1535915.000000 305 70.119048 38860.500000 8 71.094315 716143.500000 142 71.900002 5551.500000 1 72.400002 7402.000000 1 73.400002 1850.500000 1 76.674997 7402.000000 1 77.199997 11103.000000 2 79.032825 484831.000000 96 81.075518 3038521.000000 604 83.073171 1213928.000000 241 85.119079 281276.000000 56 86.150002 7402.000000 1 87.500000 1850.500000 1 88.199997 1850.500000 1 89.800003 5551.500000 1 91.011000 370100.000000 74 93.083490 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