MassBank Record: FFF00033



 Coprostanone; LC-APPI-QQ; MS2; CE:20 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00033
RECORD_TITLE: Coprostanone; LC-APPI-QQ; MS2; CE:20 V; [M-H2O+H]+
DATE: 2016.01.19 (2011.01.24, 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$NAME: Coprostanone CH$COMPOUND_CLASS: Natural Product; Sterol CH$FORMULA: C27H46O CH$EXACT_MASS: 386.35487 CH$SMILES: C(C)(C1)(C(C(C)CCCC(C)C)4)C(CC4)C(C2)C(C(C)(C3)C([H])(CC(C3)=O)C2)C1 CH$IUPAC: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19?,20-,22?,23?,24?,25?,26?,27?/m1/s1 CH$LINK: CAS 601-53-6 CH$LINK: INCHIKEY PESKGJQREUXSRR-JAGYRSRJSA-N
AC$INSTRUMENT: API2000, Applied AC$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 369.500000 MS$FOCUSED_ION: PRECURSOR_M/Z 369.431000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-014i-0429000000-5fe474d1c4a60bab7ddf PK$NUM_PEAK: 293 PK$PEAK: m/z int. rel.int. 40.799999 1850.500000 1 41.099998 5551.500000 1 42.299999 1850.500000 1 42.599998 1850.500000 1 42.875001 7402.000000 1 43.250000 7402.000000 1 53.099998 1850.500000 1 54.500000 1850.500000 1 55.099998 16654.500000 1 57.096460 209106.500000 3 57.799999 1850.500000 1 58.000000 3701.000000 1 64.750000 3701.000000 1 65.049999 3701.000000 1 65.900002 1850.500000 1 66.300003 1850.500000 1 67.103508 105478.500000 2 69.057692 144339.000000 2 69.950001 7402.000000 1 71.053290 281276.000000 5 71.900002 1850.500000 1 74.500000 1850.500000 1 77.400002 1850.500000 1 78.500000 5551.500000 1 79.117390 42561.500000 1 79.699997 5551.500000 1 81.116781 540346.000000 9 81.750000 3701.000000 1 82.124998 7402.000000 1 83.022857 259070.000000 4 83.900002 3701.000000 1 85.074193 114731.000000 2 85.699997 1850.500000 1 88.800003 1850.500000 1 90.400002 1850.500000 1 90.856252 29608.000000 1 91.178569 25907.000000 1 92.124998 7402.000000 1 93.125226 205405.500000 3 93.900002 9252.500000 1 95.055761 899343.000000 15 97.077860 501485.500000 8 97.900002 1850.500000 1 98.870002 18505.000000 1 99.242857 25907.000000 1 103.400002 1850.500000 1 104.000000 5551.500000 1 105.073077 192452.000000 3 105.942858 12953.500000 1 107.085714 466326.000000 8 109.114899 1465596.000000 24 109.925001 7402.000000 1 111.088318 792014.000000 13 112.250000 7402.000000 1 113.199997 27757.500000 1 114.400002 3701.000000 1 114.800003 1850.500000 1 115.199997 1850.500000 1 116.699997 3701.000000 1 117.059999 9252.500000 1 119.032679 283126.500000 5 119.599998 3701.000000 1 121.147919 1289798.500000 21 121.699997 9252.500000 1 122.099998 11103.000000 1 123.089801 743901.000000 12 125.123948 571804.500000 9 127.063158 140638.000000 2 128.500000 1850.500000 1 128.849998 3701.000000 1 129.300003 1850.500000 1 129.500000 1850.500000 1 131.066668 33309.000000 1 133.102143 518140.000000 9 135.090246 3604774.000000 59 136.000000 1850.500000 1 136.250000 3701.000000 1 137.135962 586608.500000 10 138.000000 1850.500000 1 138.199997 3701.000000 1 139.118947 175797.500000 3 141.033335 11103.000000 1 141.399994 1850.500000 1 141.800003 1850.500000 1 143.100006 3701.000000 1 143.399994 1850.500000 1 143.650002 3701.000000 1 144.150002 7402.000000 1 145.093652 116581.500000 2 147.132809 2594401.000000 43 149.143309 1521111.000000 25 150.300003 3701.000000 1 151.183200 462625.000000 8 152.500000 1850.500000 1 153.064516 57365.500000 1 155.000000 1850.500000 1 155.399994 5551.500000 1 155.899994 1850.500000 1 156.899994 3701.000000 1 157.100006 1850.500000 1 157.449997 3701.000000 1 158.100006 3701.000000 1 159.095413 201704.500000 3 159.600006 11103.000000 1 161.092632 3817581.500000 63 163.181449 867884.500000 14 164.266668 11103.000000 1 165.126923 673582.000000 11 166.550003 3701.000000 1 167.362499 29608.000000 1 168.699997 1850.500000 1 168.899994 1850.500000 1 169.199997 1850.500000 1 169.399994 1850.500000 1 170.600006 1850.500000 1 171.000000 3701.000000 1 171.500000 1850.500000 1 171.800003 5551.500000 1 172.199997 5551.500000 1 173.118867 196153.000000 3 173.800003 5551.500000 1 175.149337 2092915.500000 34 177.211416 470027.000000 8 178.344442 16654.500000 1 179.207086 940054.000000 15 179.899994 3701.000000 1 180.300003 1850.500000 1 181.062500 29608.000000 1 181.500000 5551.500000 1 181.800003 1850.500000 1 182.899994 1850.500000 1 183.300003 1850.500000 1 185.099999 24056.500000 1 185.600006 1850.500000 1 185.950001 7402.000000 1 186.300003 3701.000000 1 187.134591 588459.000000 10 189.201169 2849770.000000 47 191.212499 296080.000000 5 192.050003 3701.000000 1 193.209264 679133.500000 11 194.199997 1850.500000 1 194.849998 3701.000000 1 195.100006 1850.500000 1 195.300003 5551.500000 1 196.500000 1850.500000 1 196.699997 3701.000000 1 197.000000 1850.500000 1 199.000000 7402.000000 1 199.349998 11103.000000 1 199.800003 1850.500000 1 200.100006 7402.000000 1 201.149311 1073290.000000 18 202.100006 3701.000000 1 203.194725 1683955.000000 28 205.253170 758705.000000 12 206.150002 3701.000000 1 206.399994 1850.500000 1 207.168750 532944.000000 9 208.899994 1850.500000 1 209.200002 5551.500000 1 209.600006 1850.500000 1 210.699997 3701.000000 1 211.000000 1850.500000 1 211.449997 3701.000000 1 212.300003 1850.500000 1 212.800003 3701.000000 1 213.200000 18505.000000 1 214.100006 12953.500000 1 215.181558 1685805.500000 28 216.000000 5551.500000 1 216.199997 11103.000000 1 216.399994 9252.500000 1 217.202374 779060.500000 13 218.100006 1850.500000 1 218.300003 1850.500000 1 219.257603 1265742.000000 21 220.199997 3701.000000 1 221.187234 260920.500000 4 224.899994 1850.500000 1 225.199997 1850.500000 1 225.500000 1850.500000 1 226.975000 14804.000000 1 227.349998 3701.000000 1 228.116671 11103.000000 1 229.188178 1126954.500000 19 230.100006 3701.000000 1 230.399994 3701.000000 1 231.208954 123983.500000 2 231.800003 5551.500000 1 233.162146 1310154.000000 22 234.100006 1850.500000 1 234.300003 3701.000000 1 235.178946 140638.000000 2 237.399994 1850.500000 1 238.800003 1850.500000 1 239.100006 1850.500000 1 239.399994 11103.000000 1 240.199997 1850.500000 1 240.500000 1850.500000 1 240.800003 5551.500000 1 241.053846 24056.500000 1 241.462498 29608.000000 1 243.218939 1954128.000000 32 244.399994 5551.500000 1 245.333750 148040.000000 2 246.100006 3701.000000 1 246.600006 7402.000000 1 247.236532 1002971.000000 16 248.300003 5551.500000 1 249.281816 40711.000000 1 251.399994 1850.500000 1 252.699997 1850.500000 1 253.399994 1850.500000 1 254.449997 3701.000000 1 255.000000 9252.500000 1 255.212498 14804.000000 1 255.949997 7402.000000 1 257.285815 1565523.000000 26 258.299988 5551.500000 1 258.600006 16654.500000 1 259.253039 1126954.500000 19 260.500000 7402.000000 1 261.326028 270173.000000 4 263.300000 9252.500000 1 268.799988 1850.500000 1 269.100006 1850.500000 1 269.299988 3701.000000 1 271.256895 214658.000000 4 273.274025 1139908.000000 19 274.200002 5551.500000 1 275.299988 25907.000000 1 275.899994 1850.500000 1 277.299988 1850.500000 1 277.550003 3701.000000 1 278.399994 1850.500000 1 283.050003 3701.000000 1 283.299988 1850.500000 1 283.600006 1850.500000 1 284.050003 3701.000000 1 284.399994 3701.000000 1 285.286953 297930.500000 5 287.297407 856781.500000 14 289.266673 11103.000000 1 289.700012 1850.500000 1 291.399994 1850.500000 1 297.200012 1850.500000 1 297.650009 3701.000000 1 298.100006 5551.500000 1 298.600006 3701.000000 1 299.276474 188751.000000 3 300.299988 1850.500000 1 300.500000 1850.500000 1 301.255558 49963.500000 1 301.949997 3701.000000 1 308.399994 1850.500000 1 308.799988 1850.500000 1 311.000000 1850.500000 1 311.799988 1850.500000 1 312.200012 1850.500000 1 313.340175 423764.500000 7 314.449997 3701.000000 1 315.000000 1850.500000 1 315.200012 3701.000000 1 315.500000 3701.000000 1 323.299988 1850.500000 1 325.849991 3701.000000 1 326.500000 1850.500000 1 327.313333 83272.500000 1 328.100006 1850.500000 1 333.500000 1850.500000 1 337.000000 5551.500000 1 337.299988 1850.500000 1 337.500000 1850.500000 1 339.399994 1850.500000 1 339.799988 1850.500000 1 340.100006 5551.500000 1 340.600006 1850.500000 1 340.799988 1850.500000 1 341.200003 31458.500000 1 351.299997 38860.500000 1 351.799988 7402.000000 1 354.200012 3701.000000 1 354.600006 3701.000000 1 364.000000 1850.500000 1 364.700012 1850.500000 1 365.600006 3701.000000 1 366.100006 1850.500000 1 366.399994 3701.000000 1 366.799988 7402.000000 1 367.066671 11103.000000 1 369.430221 60755616.000000 999 378.100006 1850.500000 1 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)