MassBank Record: FFF00023



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

ACCESSION: FFF00023
RECORD_TITLE: Coprostanone; LC-APPI-QQ; MS2; CE:60 V; [M+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$CHROMATOGRAPHY: RETENTION_TIME 0.820850 min
MS$FOCUSED_ION: BASE_PEAK 81.000000 MS$FOCUSED_ION: PRECURSOR_M/Z 387.449000 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-05ne-9300000000-51b3003f80ccba008f0e PK$NUM_PEAK: 280 PK$PEAK: m/z int. rel.int. 39.250000 3701.000000 1 41.106780 109179.500000 20 43.104395 336791.000000 62 44.000000 1850.500000 1 44.299999 1850.500000 1 45.000000 1850.500000 1 49.900002 1850.500000 1 50.850000 3701.000000 1 51.150000 7402.000000 1 51.400002 1850.500000 1 51.799999 1850.500000 1 52.700001 3701.000000 1 53.000000 7402.000000 1 53.466667 11103.000000 2 55.064043 1199124.000000 220 57.099344 1128805.000000 207 58.000000 3701.000000 1 58.299999 5551.500000 1 58.900002 1850.500000 1 59.299999 1850.500000 1 62.700001 1850.500000 1 63.850000 3701.000000 1 64.099998 1850.500000 1 64.500000 3701.000000 1 65.307143 51814.000000 10 67.092470 2801657.000000 515 69.069085 2346434.000000 431 71.100862 429316.000000 79 71.800003 16654.500000 3 72.250000 7402.000000 1 72.599998 1850.500000 1 73.000000 1850.500000 1 73.350002 3701.000000 1 75.599998 3701.000000 1 76.300003 22206.000000 4 77.026364 203555.000000 37 79.003894 1806088.000000 332 81.083096 5320187.500000 978 83.139817 808668.500000 149 84.199997 9252.500000 2 84.900002 16654.500000 3 85.131248 29608.000000 5 86.300003 1850.500000 1 88.400002 1850.500000 1 88.649998 3701.000000 1 89.325003 7402.000000 1 91.025170 1632141.000000 300 93.095318 2766497.500000 509 95.051856 5434918.500000 999 96.099998 37010.000000 7 97.041723 279425.500000 51 99.000000 3701.000000 1 100.599998 1850.500000 1 101.300003 1850.500000 1 101.800003 1850.500000 1 102.199997 3701.000000 1 103.000000 37010.000000 7 103.400002 9252.500000 2 103.599998 11103.000000 2 105.040447 1820892.000000 335 107.018663 1328659.000000 244 109.071630 1578476.500000 290 110.010256 72169.500000 13 111.091665 44412.000000 8 112.000000 1850.500000 1 113.000000 1850.500000 1 114.500000 3701.000000 1 114.900002 7402.000000 1 115.300003 9252.500000 2 115.599998 3701.000000 1 117.075213 216508.500000 40 119.073009 953007.500000 175 120.210000 37010.000000 7 121.096932 603263.000000 111 122.159998 18505.000000 3 123.072222 366399.000000 67 124.300003 1850.500000 1 124.699997 3701.000000 1 124.900002 3701.000000 1 125.400002 1850.500000 1 126.900002 1850.500000 1 127.400002 1850.500000 1 128.083338 11103.000000 2 128.876923 48113.000000 9 129.439996 18505.000000 3 130.000000 18505.000000 3 131.135714 362698.000000 67 131.800003 11103.000000 2 133.096876 355296.000000 65 133.800003 7402.000000 1 135.123457 299781.000000 55 136.100006 3701.000000 1 137.155557 33309.000000 6 137.899994 1850.500000 1 138.399994 1850.500000 1 140.699997 1850.500000 1 140.899994 3701.000000 1 141.399994 1850.500000 1 142.025002 7402.000000 1 142.976000 46262.500000 9 143.699997 5551.500000 1 145.043961 383053.500000 70 145.983332 11103.000000 2 147.090990 410811.000000 76 148.224998 7402.000000 1 149.165626 118432.000000 22 150.500000 1850.500000 1 151.100006 7402.000000 1 151.399994 3701.000000 1 153.899994 1850.500000 1 154.399994 1850.500000 1 155.399994 3701.000000 1 156.100006 3701.000000 1 156.500000 3701.000000 1 157.088889 33309.000000 6 158.000000 11103.000000 2 159.095238 233163.000000 43 160.000000 12953.500000 2 161.132143 207256.000000 38 161.950001 7402.000000 1 163.399994 12953.500000 2 165.000000 3701.000000 1 166.100006 1850.500000 1 167.399994 3701.000000 1 168.699997 1850.500000 1 168.899994 1850.500000 1 169.199997 3701.000000 1 169.399994 1850.500000 1 169.800003 1850.500000 1 170.250000 7402.000000 1 170.925001 29608.000000 5 172.399994 7402.000000 1 173.180002 74020.000000 14 174.000000 5551.500000 1 175.199997 18505.000000 3 176.600006 1850.500000 1 176.800003 1850.500000 1 177.150002 3701.000000 1 177.500000 3701.000000 1 179.000000 1850.500000 1 179.449997 3701.000000 1 182.849998 7402.000000 1 183.600006 1850.500000 1 184.025002 7402.000000 1 184.699997 12953.500000 2 184.899994 22206.000000 4 185.100006 20355.500000 4 186.150004 22206.000000 4 187.078666 138787.500000 26 187.699997 1850.500000 1 188.100006 5551.500000 1 188.399994 1850.500000 1 188.800003 5551.500000 1 189.300003 5551.500000 1 189.525002 7402.000000 1 190.699997 1850.500000 1 191.199997 3701.000000 1 191.600006 1850.500000 1 192.800003 1850.500000 1 193.250000 3701.000000 1 196.500000 1850.500000 1 196.800003 1850.500000 1 197.399994 1850.500000 1 197.699997 1850.500000 1 198.399994 3701.000000 1 199.000004 25907.000000 5 199.333333 22206.000000 4 199.949997 11103.000000 2 200.500000 5551.500000 1 201.214286 25907.000000 5 201.699997 1850.500000 1 202.100006 1850.500000 1 202.399994 1850.500000 1 202.899994 1850.500000 1 203.150002 7402.000000 1 205.100006 1850.500000 1 205.899994 1850.500000 1 206.849998 3701.000000 1 207.500000 1850.500000 1 213.000000 9252.500000 2 213.300003 5551.500000 1 213.600006 1850.500000 1 213.974998 7402.000000 1 214.199997 3701.000000 1 214.449997 3701.000000 1 215.228572 12953.500000 2 216.800003 1850.500000 1 217.150002 7402.000000 1 217.399994 1850.500000 1 218.399994 1850.500000 1 218.800003 1850.500000 1 219.100006 1850.500000 1 220.800003 1850.500000 1 226.399994 1850.500000 1 227.100006 1850.500000 1 227.300003 1850.500000 1 227.899994 1850.500000 1 228.500000 1850.500000 1 228.800003 3701.000000 1 229.000000 1850.500000 1 229.199997 1850.500000 1 229.399994 1850.500000 1 229.600006 1850.500000 1 230.100006 1850.500000 1 231.000000 1850.500000 1 231.250000 3701.000000 1 232.199997 1850.500000 1 232.699997 1850.500000 1 234.100006 1850.500000 1 237.100006 1850.500000 1 239.000000 1850.500000 1 239.500000 1850.500000 1 240.949997 3701.000000 1 241.300003 1850.500000 1 241.500000 1850.500000 1 242.199997 1850.500000 1 242.899994 1850.500000 1 243.699997 1850.500000 1 244.399994 1850.500000 1 244.699997 3701.000000 1 245.800003 1850.500000 1 246.600006 1850.500000 1 246.800003 5551.500000 1 247.100006 1850.500000 1 248.100006 1850.500000 1 249.399994 1850.500000 1 250.500000 1850.500000 1 251.500000 1850.500000 1 252.000000 1850.500000 1 252.300003 1850.500000 1 253.300003 1850.500000 1 254.000000 1850.500000 1 254.300003 1850.500000 1 255.199997 1850.500000 1 255.600006 1850.500000 1 255.899994 1850.500000 1 256.899994 1850.500000 1 258.299988 1850.500000 1 259.200012 5551.500000 1 269.000000 3701.000000 1 271.399994 1850.500000 1 272.700012 1850.500000 1 272.899994 1850.500000 1 273.150009 3701.000000 1 273.600006 1850.500000 1 274.000000 1850.500000 1 274.349991 3701.000000 1 275.500000 3701.000000 1 276.399994 1850.500000 1 281.100006 1850.500000 1 281.899994 1850.500000 1 283.200012 1850.500000 1 284.799988 1850.500000 1 285.100006 1850.500000 1 287.449997 3701.000000 1 295.500000 3701.000000 1 301.050003 3701.000000 1 301.500000 1850.500000 1 302.000000 1850.500000 1 303.200012 1850.500000 1 303.700012 1850.500000 1 311.200012 1850.500000 1 313.200012 1850.500000 1 313.500000 1850.500000 1 314.000000 1850.500000 1 314.299988 1850.500000 1 315.799988 1850.500000 1 316.399994 1850.500000 1 318.299988 1850.500000 1 325.500000 1850.500000 1 326.299988 1850.500000 1 328.799988 1850.500000 1 329.200012 1850.500000 1 339.100006 1850.500000 1 341.949997 3701.000000 1 344.000000 1850.500000 1 355.799988 1850.500000 1 365.600006 1850.500000 1 384.700012 1850.500000 1 387.100006 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)