MassBank Record: FFF00043



 24-Ethylepicoprostanol; LC-APPI-QQ; MS2; CE:60 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00043
RECORD_TITLE: 24-Ethylepicoprostanol; LC-APPI-QQ; MS2; CE:60 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$CHROMATOGRAPHY: RETENTION_TIME 0.820867 min
MS$FOCUSED_ION: BASE_PEAK 80.900002 MS$FOCUSED_ION: PRECURSOR_M/Z 399.500000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0apj-9200000000-e304c4a90427799648ae PK$NUM_PEAK: 218 PK$PEAK: m/z int. rel.int. 32.200001 1850.500000 1 38.599998 1850.500000 1 38.900002 3701.000000 1 40.400002 3701.000000 1 41.047059 62917.000000 16 41.900002 5551.500000 1 42.099998 11103.000000 3 43.106040 551449.000000 142 45.099998 1850.500000 1 45.400002 3701.000000 1 49.500000 1850.500000 1 49.900002 1850.500000 1 50.900002 1850.500000 1 53.000000 7402.000000 2 53.599998 7402.000000 2 53.983334 11103.000000 3 55.084210 1054785.000000 271 57.130729 710592.000000 183 61.099998 1850.500000 1 64.300003 1850.500000 1 64.699997 1850.500000 1 65.000000 5551.500000 1 65.777778 33309.000000 9 67.096267 1685805.500000 433 69.096419 1447091.000000 372 70.169997 18505.000000 5 71.154202 440419.000000 113 72.049999 3701.000000 1 72.500000 1850.500000 1 74.099998 1850.500000 1 74.500000 1850.500000 1 76.000000 3701.000000 1 76.300003 7402.000000 2 77.175610 75870.500000 19 78.976364 814220.000000 209 81.093146 3887900.500000 999 83.061604 645824.500000 166 83.900002 5551.500000 1 84.400002 7402.000000 2 85.251999 46262.500000 12 85.750000 7402.000000 2 86.300003 1850.500000 1 89.000000 1850.500000 1 89.500000 1850.500000 1 89.900002 3701.000000 1 91.070792 373801.000000 96 93.087088 1347164.000000 346 95.037395 3493744.000000 898 95.881820 20355.500000 5 96.387502 14804.000000 4 97.277049 112880.500000 29 97.800003 1850.500000 1 99.149998 3701.000000 1 100.599998 1850.500000 1 102.900002 3701.000000 1 103.250000 3701.000000 1 103.599998 1850.500000 1 103.800003 3701.000000 1 104.000000 5551.500000 1 105.037984 238714.500000 61 107.031274 958559.000000 246 109.065229 1373071.000000 353 109.950001 7402.000000 2 110.199997 3701.000000 1 110.599998 3701.000000 1 110.800003 11103.000000 3 116.400002 1850.500000 1 116.599998 1850.500000 1 117.049999 7402.000000 2 117.750000 7402.000000 2 118.099998 7402.000000 2 118.740624 59216.000000 15 119.096666 111030.000000 29 119.850002 18505.000000 5 120.142855 25907.000000 7 121.056598 631020.500000 162 121.699997 3701.000000 1 123.044827 214658.000000 55 128.000000 1850.500000 1 128.300003 1850.500000 1 128.699997 1850.500000 1 128.949997 3701.000000 1 130.449997 3701.000000 1 130.750000 11103.000000 3 131.100006 14804.000000 4 131.300003 5551.500000 1 132.000000 7402.000000 2 133.019999 129535.000000 33 133.699997 1850.500000 1 134.300003 12953.500000 3 135.033333 310884.000000 80 136.000000 3701.000000 1 136.500000 1850.500000 1 136.699997 12953.500000 3 137.057144 25907.000000 7 142.300003 1850.500000 1 142.600006 1850.500000 1 142.899994 1850.500000 1 143.100006 1850.500000 1 143.399994 3701.000000 1 143.750000 3701.000000 1 144.500000 1850.500000 1 144.849998 7402.000000 2 145.100006 7402.000000 2 145.300003 5551.500000 1 145.899994 5551.500000 1 146.150002 11103.000000 3 146.399994 5551.500000 1 147.118606 79571.500000 20 147.510001 18505.000000 5 148.199997 1850.500000 1 149.073809 155442.000000 40 150.800003 1850.500000 1 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5551.500000 1 189.419998 18505.000000 5 190.899994 5551.500000 1 191.150002 3701.000000 1 196.050003 3701.000000 1 201.300003 1850.500000 1 202.300003 3701.000000 1 202.500000 1850.500000 1 202.800003 3701.000000 1 203.080002 18505.000000 5 203.699997 1850.500000 1 206.899994 1850.500000 1 211.600006 3701.000000 1 213.199997 3701.000000 1 213.399994 1850.500000 1 214.500000 1850.500000 1 215.899994 5551.500000 1 216.449997 7402.000000 2 217.000000 3701.000000 1 217.466670 11103.000000 3 227.800003 1850.500000 1 228.899994 1850.500000 1 230.899994 3701.000000 1 231.300003 1850.500000 1 231.750000 3701.000000 1 233.500000 1850.500000 1 240.500000 1850.500000 1 243.199997 1850.500000 1 245.199997 1850.500000 1 246.800003 1850.500000 1 249.000000 3701.000000 1 249.399994 3701.000000 1 249.600006 1850.500000 1 257.399994 3701.000000 1 257.700012 1850.500000 1 258.200012 1850.500000 1 260.100006 3701.000000 1 260.899994 1850.500000 1 271.899994 1850.500000 1 273.100006 1850.500000 1 273.600006 1850.500000 1 275.299988 1850.500000 1 277.000000 1850.500000 1 285.899994 1850.500000 1 286.799988 1850.500000 1 287.600006 1850.500000 1 291.500000 1850.500000 1 294.200012 1850.500000 1 299.000000 1850.500000 1 300.600006 1850.500000 1 300.799988 1850.500000 1 312.500000 1850.500000 1 313.100006 1850.500000 1 314.399994 1850.500000 1 317.799988 1850.500000 1 318.650009 3701.000000 1 328.399994 1850.500000 1 328.799988 1850.500000 1 329.500000 1850.500000 1 330.600006 1850.500000 1 353.700012 1850.500000 1 356.899994 1850.500000 1 357.200012 1850.500000 1 379.000000 1850.500000 1 383.299988 1850.500000 1 396.500000 1850.500000 1 //

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