MassBank Record: FFF00046



 24-Ethylepicoprostanol; LC-APPI-QQ; MS2; CE:30 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00046
RECORD_TITLE: 24-Ethylepicoprostanol; LC-APPI-QQ; MS2; CE:30 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$CHROMATOGRAPHY: RETENTION_TIME 0.820850 min
MS$FOCUSED_ION: BASE_PEAK 399.500000 MS$FOCUSED_ION: PRECURSOR_M/Z 399.500000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0002-4923000000-f1d4e693079a307718bd PK$NUM_PEAK: 308 PK$PEAK: m/z int. rel.int. 39.299999 3701.000000 1 41.000000 3701.000000 1 41.299999 3701.000000 1 42.700001 1850.500000 1 43.275000 7402.000000 2 45.000000 1850.500000 1 52.299999 1850.500000 1 55.031250 29608.000000 9 55.750000 3701.000000 1 56.099998 1850.500000 1 56.400002 9252.500000 3 57.076000 92525.000000 28 58.400002 1850.500000 1 65.000000 3701.000000 1 67.088462 96226.000000 29 68.099998 3701.000000 1 69.079709 255369.000000 78 69.800003 7402.000000 2 71.042308 288678.000000 88 72.000000 1850.500000 1 72.199997 1850.500000 1 77.099998 11103.000000 3 78.099998 11103.000000 3 78.763637 20355.500000 6 79.241666 22206.000000 7 79.724998 7402.000000 2 81.075439 1054785.000000 321 83.021583 514439.000000 157 83.950001 3701.000000 1 85.092233 190601.500000 58 86.400002 1850.500000 1 89.699997 1850.500000 1 90.599998 3701.000000 1 90.850002 7402.000000 2 91.149998 18505.000000 6 91.450001 7402.000000 2 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//