MassBank Record: FFF00102



 24-Ethylcoprostanol; LC-APPI-QQ; MS2; CE:10 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00102
RECORD_TITLE: 24-Ethylcoprostanol; LC-APPI-QQ; MS2; CE:10 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$NAME: 24-Ethylcoprostanol CH$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. 44.500000 2000.500000 1 55.299999 2000.500000 1 56.799999 2000.500000 1 68.900002 2000.500000 1 71.000000 2000.500000 1 71.199997 2000.500000 1 80.300003 2000.500000 1 80.699997 2000.500000 1 80.900002 4001.000000 1 82.599998 2000.500000 1 83.000000 2000.500000 1 83.199997 2000.500000 1 84.900002 2000.500000 1 93.300003 2000.500000 1 94.500000 2000.500000 1 94.699997 8002.000000 1 95.000000 6001.500000 1 96.599998 2000.500000 1 97.099998 6001.500000 1 97.400002 4001.000000 1 98.800003 2000.500000 1 99.000000 2000.500000 1 99.199997 4001.000000 1 99.400002 2000.500000 1 100.199997 2000.500000 1 100.599998 4001.000000 1 100.800003 4001.000000 1 101.000000 2000.500000 1 101.250000 4001.000000 1 105.000000 2000.500000 1 106.850002 4001.000000 1 107.300003 2000.500000 1 108.699997 2000.500000 1 109.000000 16004.000000 1 109.350002 12003.000000 1 110.300003 2000.500000 1 110.875002 8002.000000 1 111.300003 6001.500000 1 112.699997 2000.500000 1 113.099998 2000.500000 1 113.400002 2000.500000 1 119.500000 4001.000000 1 120.500000 2000.500000 1 120.800003 4001.000000 1 121.199997 2000.500000 1 121.599998 2000.500000 1 122.716665 12003.000000 1 123.225000 16004.000000 1 123.699997 2000.500000 1 124.699997 4001.000000 1 125.000000 6001.500000 1 133.199997 2000.500000 1 134.399994 2000.500000 1 134.922224 36009.000000 2 135.300003 4001.000000 1 135.899994 2000.500000 1 136.100006 2000.500000 1 136.300003 2000.500000 1 136.899994 8002.000000 1 137.316666 24006.000000 1 138.399994 2000.500000 1 138.699997 6001.500000 1 139.100006 10002.500000 1 141.199997 4001.000000 1 142.800003 4001.000000 1 143.250000 4001.000000 1 147.100006 2000.500000 1 148.449997 4001.000000 1 149.185715 28007.000000 1 149.899994 2000.500000 1 150.300003 2000.500000 1 150.500000 2000.500000 1 150.800003 16004.000000 1 151.000000 8002.000000 1 151.309090 44011.000000 2 153.000000 2000.500000 1 160.600006 4001.000000 1 161.000000 4001.000000 1 162.922217 36009.000000 2 163.300003 20005.000000 1 165.083337 24006.000000 1 167.199997 2000.500000 1 169.300003 2000.500000 1 174.000000 2000.500000 1 174.849998 8002.000000 1 175.199997 16004.000000 1 176.300003 2000.500000 1 177.193748 64016.000000 3 179.333333 12003.000000 1 181.100006 4001.000000 1 181.500000 2000.500000 1 188.800003 8002.000000 1 189.012501 16004.000000 1 189.339999 20005.000000 1 191.080005 20005.000000 1 192.600006 2000.500000 1 193.399994 12003.000000 1 195.399994 2000.500000 1 195.600006 2000.500000 1 198.199997 8002.000000 1 198.500000 2000.500000 1 199.056898 116029.000000 5 199.500000 10002.500000 1 201.000000 4001.000000 1 202.650002 8002.000000 1 203.000000 22005.500000 1 203.281816 22005.500000 1 205.174999 24006.000000 1 207.199997 8002.000000 1 207.500000 4001.000000 1 209.000000 2000.500000 1 209.399994 2000.500000 1 215.800003 4001.000000 1 216.199997 4001.000000 1 217.500000 10002.500000 1 217.899994 4001.000000 1 218.399994 2000.500000 1 218.874996 8002.000000 1 219.339996 10002.500000 1 220.899994 10002.500000 1 221.333333 12003.000000 1 221.699997 4001.000000 1 224.800003 2000.500000 1 225.250000 4001.000000 1 228.800003 2000.500000 1 230.199997 2000.500000 1 230.399994 4001.000000 1 230.841666 24006.000000 1 231.183332 12003.000000 1 231.899994 2000.500000 1 232.500000 2000.500000 1 233.277774 18004.500000 1 233.750000 4001.000000 1 234.800003 14003.500000 1 235.140002 40010.000000 2 235.500000 22005.500000 1 243.100006 2000.500000 1 244.399994 2000.500000 1 245.333332 36009.000000 2 246.800003 2000.500000 1 247.000000 6001.500000 1 247.500000 8002.000000 1 249.449999 16004.000000 1 255.000000 2000.500000 1 257.100006 2000.500000 1 257.799988 2000.500000 1 258.100006 2000.500000 1 258.299988 2000.500000 1 258.700012 4001.000000 1 259.000000 16004.000000 1 259.445451 22005.500000 1 261.000000 6001.500000 1 261.287491 16004.000000 1 262.000000 2000.500000 1 263.100006 10002.500000 1 263.600006 2000.500000 1 273.000000 4001.000000 1 273.550003 8002.000000 1 273.799988 2000.500000 1 275.000000 6001.500000 1 275.399994 8002.000000 1 277.200012 2000.500000 1 277.449997 4001.000000 1 277.700012 2000.500000 1 287.077783 18004.500000 1 287.600006 12003.000000 1 288.700012 4001.000000 1 288.899994 8002.000000 1 289.100006 14003.500000 1 289.309988 20005.000000 1 289.700012 10002.500000 1 291.200012 2000.500000 1 297.299988 2000.500000 1 298.399994 2000.500000 1 298.600006 2000.500000 1 299.126956 230057.500000 10 300.000000 4001.000000 1 301.013334 30007.500000 1 301.419995 40010.000000 2 301.750000 20005.000000 1 302.600006 2000.500000 1 302.899994 2000.500000 1 303.100006 6001.500000 1 303.554549 22005.500000 1 313.700012 2000.500000 1 314.899994 4001.000000 1 315.100006 10002.500000 1 315.466665 12003.000000 1 317.466665 12003.000000 1 317.799988 2000.500000 1 319.500000 2000.500000 1 327.000000 2000.500000 1 328.000000 2000.500000 1 329.100006 2000.500000 1 329.660004 10002.500000 1 331.600006 4001.000000 1 343.500000 4001.000000 1 343.700012 8002.000000 1 355.399994 2000.500000 1 367.299988 2000.500000 1 380.799988 4001.000000 1 381.000000 2000.500000 1 381.200012 2000.500000 1 381.500000 4001.000000 1 381.799988 2000.500000 1 384.000000 2000.500000 1 384.200012 2000.500000 1 397.000000 2000.500000 1 399.416036 22855712.500000 999 400.799998 6001.500000 1 //