MassBank Record: FFF00045



 24-Ethylepicoprostanol; 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: FFF00045
RECORD_TITLE: 24-Ethylepicoprostanol; LC-APPI-QQ; MS2; CE:40 V; [M-H2O+H]+
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$NAME: 24-Ethylepicoprostanol CH$COMPOUND_CLASS: Natural Product; Sterol CH$FORMULA: C29H52O CH$EXACT_MASS: 416.40182 CH$SMILES: [H]C(C([H])23)(CCC(C)(C4C(C)CCC(C(C)C)CC)C(CC4)3[H])C(C(CC2)1[H])(CCC(O)C1)C CH$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$LINK: CAS 5060-24-2 CH$LINK: INCHIKEY LGJMUZUPVCAVPU-RFCGSYLUSA-N
AC$INSTRUMENT: API2000 AC$INSTRUMENT_TYPE: LC-APPI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: RETENTION_TIME 0.820833 min
MS$FOCUSED_ION: BASE_PEAK 95.000000 MS$FOCUSED_ION: PRECURSOR_M/Z 399.500000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-059t-9800000000-1600a1bddd947c481246 PK$NUM_PEAK: 312 PK$PEAK: m/z int. rel.int. 30.500000 1850.500000 1 33.299999 1850.500000 1 33.599998 1850.500000 1 38.200001 1850.500000 1 40.549999 3701.000000 1 40.799999 1850.500000 1 41.000000 1850.500000 1 41.275000 7402.000000 2 42.099998 1850.500000 1 42.807693 48113.000000 15 44.200001 1850.500000 1 44.900002 3701.000000 1 50.900002 5551.500000 2 51.099998 1850.500000 1 52.900002 3701.000000 1 53.400002 1850.500000 1 53.700001 1850.500000 1 54.000000 1850.500000 1 54.918422 70319.000000 23 55.243104 107329.000000 35 56.074999 7402.000000 2 57.107843 471877.500000 152 59.750000 3701.000000 1 61.200001 1850.500000 1 64.800003 1850.500000 1 65.300003 3701.000000 1 65.599998 3701.000000 1 66.416217 68468.500000 22 67.093198 544047.000000 175 69.080258 1293499.500000 417 71.090845 525542.000000 169 72.300003 1850.500000 1 75.199997 1850.500000 1 76.099998 3701.000000 1 76.300003 1850.500000 1 76.500000 3701.000000 1 76.933334 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