MassBank Record: FFF00097



 24-Ethylcoprostanol; 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: FFF00097
RECORD_TITLE: 24-Ethylcoprostanol; 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$NAME: 24-Ethylcoprostanol CH$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$CHROMATOGRAPHY: RETENTION_TIME 0.820833 min
MS$FOCUSED_ION: BASE_PEAK 95.099998 MS$FOCUSED_ION: PRECURSOR_M/Z 399.500000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0apj-9200000000-56881fa74b31c227c686 PK$NUM_PEAK: 238 PK$PEAK: m/z int. rel.int. 38.200001 2000.500000 1 38.799999 4001.000000 1 39.150000 4001.000000 1 39.400002 2000.500000 1 39.599998 4001.000000 1 39.900002 2000.500000 1 40.200001 4001.000000 1 40.500000 12003.000000 2 41.083334 72018.000000 14 42.225000 24006.000000 5 43.120000 540135.000000 102 43.900002 12003.000000 2 45.129762 336084.000000 64 45.900002 2000.500000 1 46.799999 2000.500000 1 51.549999 4001.000000 1 51.900002 2000.500000 1 52.200001 2000.500000 1 52.599998 2000.500000 1 52.799999 2000.500000 1 53.099998 10002.500000 2 53.442858 14003.500000 3 55.063247 1774443.500000 336 55.964706 34008.500000 6 57.133553 1514378.500000 286 57.937501 16004.000000 3 58.950001 8002.000000 2 59.299999 4001.000000 1 62.299999 2000.500000 1 63.250000 4001.000000 1 63.799999 2000.500000 1 64.199997 2000.500000 1 64.500000 2000.500000 1 64.699997 4001.000000 1 67.081283 2244561.000000 424 69.111272 2484621.000000 470 71.121017 590147.500000 112 74.300003 2000.500000 1 75.599998 2000.500000 1 76.049999 4001.000000 1 76.350002 12003.000000 2 77.176666 120030.000000 23 79.035572 1400350.000000 265 81.110148 5283320.500000 999 83.078135 1244311.000000 235 84.199997 12003.000000 2 85.079999 120030.000000 23 86.099998 2000.500000 1 89.500000 4001.000000 1 89.699997 6001.500000 1 91.061594 552138.000000 104 91.981818 44011.000000 8 93.093950 2446611.500000 463 95.060529 4997249.000000 945 97.035849 212053.000000 40 98.000000 2000.500000 1 98.440001 10002.500000 2 99.069444 72018.000000 14 99.900002 2000.500000 1 102.900002 6001.500000 1 103.400002 12003.000000 2 103.699997 6001.500000 1 104.000000 12003.000000 2 105.051352 444111.000000 84 106.099998 44011.000000 8 107.047436 1872468.000000 354 109.082991 2140535.000000 405 110.300003 2000.500000 1 110.883335 24006.000000 5 111.300000 20005.000000 4 115.099998 2000.500000 1 116.199997 2000.500000 1 117.000000 8002.000000 2 117.400002 4001.000000 1 117.599998 2000.500000 1 117.900002 10002.500000 2 118.300003 10002.500000 2 118.990000 80020.000000 15 120.099998 18004.500000 3 121.097190 854213.500000 162 121.925001 8002.000000 2 123.089312 262065.500000 50 124.199999 6001.500000 1 125.000000 2000.500000 1 125.199997 6001.500000 1 125.500000 4001.000000 1 127.900002 2000.500000 1 128.300003 2000.500000 1 128.800003 6001.500000 1 129.100006 2000.500000 1 129.300003 2000.500000 1 129.800003 2000.500000 1 130.000000 6001.500000 1 130.349998 8002.000000 2 130.933329 12003.000000 2 131.399994 10002.500000 2 132.100006 6001.500000 1 133.056607 106026.500000 20 134.000000 16004.000000 3 135.056349 504126.000000 95 135.899997 10002.500000 2 136.899994 16004.000000 3 137.171428 28007.000000 5 137.399994 12003.000000 2 137.600006 4001.000000 1 141.699997 4001.000000 1 142.000000 2000.500000 1 143.199997 2000.500000 1 143.699997 2000.500000 1 144.550003 8002.000000 2 144.800003 10002.500000 2 145.110005 20005.000000 4 145.966670 12003.000000 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180.800003 2000.500000 1 182.800003 2000.500000 1 183.399994 2000.500000 1 185.399994 2000.500000 1 186.000000 2000.500000 1 186.800003 2000.500000 1 187.000000 2000.500000 1 187.250000 4001.000000 1 188.100006 2000.500000 1 188.600006 2000.500000 1 189.374999 32008.000000 6 190.199997 2000.500000 1 190.500000 2000.500000 1 191.000000 2000.500000 1 193.000000 6001.500000 1 193.349998 8002.000000 2 197.349998 4001.000000 1 198.100006 2000.500000 1 199.300003 2000.500000 1 200.300003 2000.500000 1 200.699997 2000.500000 1 200.899994 6001.500000 1 201.550003 4001.000000 1 202.050003 4001.000000 1 202.399994 2000.500000 1 202.750000 8002.000000 2 203.424995 8002.000000 2 204.699997 6001.500000 1 204.899994 4001.000000 1 205.899994 2000.500000 1 206.600006 2000.500000 1 209.300003 2000.500000 1 215.000000 4001.000000 1 215.199997 4001.000000 1 215.399994 4001.000000 1 215.849998 4001.000000 1 216.150002 8002.000000 2 216.500000 2000.500000 1 216.699997 2000.500000 1 217.100006 4001.000000 1 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