ACCESSION: MSBNK-PFOS_research_group-FFF00035
RECORD_TITLE: Coprostanone; LC-APPI-QQ; MS
DATE: 2016.01.19 (Created 2011.01.24, modified 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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$CHROMATOGRAPHY: RETENTION_TIME 0.821067 min
MS$FOCUSED_ION: BASE_PEAK 369.500000
MS$FOCUSED_ION: ION_TYPE [M+H]+,[M-H2O+H]+
PK$SPLASH: splash10-014r-0049000000-cff40fa901824daeac7f
PK$NUM_PEAK: 223
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//
