ACCESSION: MSBNK-PFOS_research_group-FFF00102
RECORD_TITLE: 24-Ethylcoprostanol; LC-APPI-QQ; MS2; CE:10 V; [M-H2O+H]+
DATE: 2016.01.19 (Created 2011.03.01, 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$NAME: 24-Ethylcoprostanol
CH$COMPOUND_CLASS: Natural Product; Sterol
CH$FORMULA: C29H52O
CH$EXACT_MASS: 416.40182
CH$SMILES: C(C34[H])(CCC(O)C4)(C([H])(C([H])2CC3)CCC(C([H])12)(C)C(CC1)([H])C(CCC(C(C)C)CC)C)C
CH$IUPAC: InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21+,22-,23+,24+,25-,26+,27+,28+,29-/m1/s1
CH$LINK: CAS
4736-91-8
CH$LINK: INCHIKEY
LGJMUZUPVCAVPU-RMEUMSAISA-N
AC$INSTRUMENT: API2000
AC$INSTRUMENT_TYPE: LC-APPI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$CHROMATOGRAPHY: RETENTION_TIME 0.820867 min
MS$FOCUSED_ION: BASE_PEAK 399.500000
MS$FOCUSED_ION: PRECURSOR_M/Z 399.500000
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0002-0009000000-4c30164bae54568f3842
PK$NUM_PEAK: 210
PK$PEAK: m/z int. rel.int.
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//
