MassBank Record: FFF00103



 24-Ethylcoprostanol; LC-APPI-QQ; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00103
RECORD_TITLE: 24-Ethylcoprostanol; LC-APPI-QQ; MS
DATE: 2016.01.19 (2011.03.01, 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$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: RETENTION_TIME 0.821067 min
MS$FOCUSED_ION: BASE_PEAK 399.399994 MS$FOCUSED_ION: ION_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0002-0079300000-164a12b39722226a3db1 PK$NUM_PEAK: 181 PK$PEAK: m/z int. rel.int. 201.168305 10533510.000000 39 203.166505 33132540.500000 122 205.181102 16562519.000000 61 207.187252 6827275.000000 25 209.176674 5043180.500000 19 211.157966 6404134.000000 23 213.138698 6227075.000000 23 214.191630 3011503.500000 11 215.194269 22831608.000000 84 216.230753 4420473.000000 16 217.222727 17198731.000000 63 219.180846 10607034.500000 39 221.202333 7202400.000000 26 223.144638 4141380.000000 15 224.187932 1691063.500000 6 225.204130 5376291.500000 20 227.187518 5169222.500000 19 228.205128 2340780.000000 9 229.203196 6947315.000000 25 231.233367 16116870.500000 59 233.240187 6903800.500000 25 235.227630 11067688.000000 41 237.153560 9525174.000000 35 238.131555 2643881.000000 10 239.183306 3649216.000000 13 240.218692 1444981.500000 5 241.281190 7945147.500000 29 243.264696 12538178.000000 46 245.262245 16028341.000000 59 247.232464 6905301.000000 25 249.246978 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