MassBank Record: FFF00041



 Cholestanol; 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: FFF00041
RECORD_TITLE: Cholestanol; LC-APPI-QQ; MS2; CE:10 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$NAME: Cholestanol CH$COMPOUND_CLASS: Natural Product; Sterol CH$FORMULA: C27H48O CH$EXACT_MASS: 388.37052 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/C27H48O/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/h18-25,28H,6-17H2,1-5H3/t19?,20-,21-,22?,23?,24?,25?,26?,27?/m0/s1 CH$LINK: CAS 80-97-7 CH$LINK: LIPIDBANK SST0005 CH$LINK: INCHIKEY QYIXCDOBOSTCEI-JKUMBUQESA-N
AC$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$FOCUSED_ION: BASE_PEAK 371.500000 MS$FOCUSED_ION: PRECURSOR_M/Z 371.451000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-00di-0009000000-7f24666c16e512987934 PK$NUM_PEAK: 191 PK$PEAK: m/z int. rel.int. 55.099998 1850.500000 1 68.699997 1850.500000 1 71.099998 3701.000000 1 71.400002 1850.500000 1 80.199997 1850.500000 1 80.800003 1850.500000 1 81.000000 5551.500000 1 81.400002 5551.500000 1 83.066666 11103.000000 1 85.099998 3701.000000 1 85.300003 5551.500000 1 94.900002 12953.500000 1 95.239999 18505.000000 1 95.599998 1850.500000 1 95.900002 1850.500000 1 96.699997 1850.500000 1 96.916668 11103.000000 1 97.400002 7402.000000 1 98.800003 1850.500000 1 99.099998 1850.500000 1 99.400002 1850.500000 1 106.800003 1850.500000 1 107.049999 3701.000000 1 107.850002 3701.000000 1 108.250000 3701.000000 1 109.033333 33309.000000 1 111.063635 20355.500000 1 111.425001 7402.000000 1 112.950001 3701.000000 1 119.099998 1850.500000 1 120.199997 1850.500000 1 120.871431 12953.500000 1 121.500000 1850.500000 1 122.199997 1850.500000 1 122.946667 27757.500000 1 123.900002 1850.500000 1 124.500000 3701.000000 1 124.699997 3701.000000 1 125.000000 16654.500000 1 126.000000 1850.500000 1 126.199997 3701.000000 1 126.750000 3701.000000 1 129.300003 3701.000000 1 133.000000 1850.500000 1 134.000000 1850.500000 1 134.199997 3701.000000 1 134.399994 1850.500000 1 134.943747 29608.000000 1 135.699997 1850.500000 1 136.199997 1850.500000 1 136.966665 22206.000000 1 137.337498 29608.000000 1 138.699997 3701.000000 1 138.949997 7402.000000 1 139.300003 1850.500000 1 139.500000 1850.500000 1 146.800003 3701.000000 1 147.300003 1850.500000 1 147.899994 1850.500000 1 148.300003 3701.000000 1 149.092310 96226.000000 3 150.199997 1850.500000 1 151.156251 29608.000000 1 152.500000 1850.500000 1 153.100006 3701.000000 1 153.399994 1850.500000 1 160.800003 3701.000000 1 161.349998 7402.000000 1 162.100006 1850.500000 1 162.995000 37010.000000 1 163.310001 37010.000000 1 164.000000 1850.500000 1 164.862497 29608.000000 1 165.145002 37010.000000 1 165.399994 18505.000000 1 166.949997 3701.000000 1 167.500000 1850.500000 1 172.899994 1850.500000 1 173.100006 1850.500000 1 174.000000 1850.500000 1 174.800003 3701.000000 1 175.125004 7402.000000 1 175.399994 7402.000000 1 177.123529 62917.000000 2 177.899994 1850.500000 1 178.150002 3701.000000 1 179.220000 55515.000000 2 180.399994 3701.000000 1 181.199997 3701.000000 1 181.500000 3701.000000 1 188.983332 22206.000000 1 189.300003 18505.000000 1 191.231249 29608.000000 1 192.600006 1850.500000 1 193.383333 44412.000000 2 193.699997 1850.500000 1 195.399999 5551.500000 1 200.600006 1850.500000 1 201.399994 1850.500000 1 202.150002 3701.000000 1 203.178379 68468.500000 2 203.899994 1850.500000 1 204.399994 1850.500000 1 205.230000 37010.000000 1 206.199997 1850.500000 1 207.169233 96226.000000 3 214.500000 1850.500000 1 214.899994 1850.500000 1 215.150002 3701.000000 1 215.899994 1850.500000 1 216.999999 59216.000000 2 219.171427 51814.000000 2 220.000000 1850.500000 1 220.883329 11103.000000 1 221.372728 40711.000000 1 229.300003 1850.500000 1 230.300003 1850.500000 1 231.200002 55515.000000 2 232.349998 3701.000000 1 233.374996 22206.000000 1 233.849998 3701.000000 1 234.699997 7402.000000 1 235.199997 11103.000000 1 235.399994 9252.500000 1 240.899994 1850.500000 1 241.300003 1850.500000 1 243.800003 1850.500000 1 244.199997 1850.500000 1 244.500000 1850.500000 1 245.223811 77721.000000 3 246.300003 1850.500000 1 247.300003 33309.000000 1 248.699997 1850.500000 1 248.899994 1850.500000 1 249.366669 11103.000000 1 250.100006 1850.500000 1 251.100006 1850.500000 1 256.500000 1850.500000 1 256.899994 1850.500000 1 257.399994 5551.500000 1 258.774994 7402.000000 1 259.258823 62917.000000 2 260.500000 3701.000000 1 261.377774 66618.000000 2 262.899994 1850.500000 1 263.100006 1850.500000 1 263.600006 1850.500000 1 265.100006 1850.500000 1 273.100006 25907.000000 1 273.500000 14804.000000 1 274.200012 1850.500000 1 275.100006 16654.500000 1 275.391660 22206.000000 1 275.600006 16654.500000 1 276.799988 3701.000000 1 277.700012 1850.500000 1 284.500000 1850.500000 1 286.849991 11103.000000 1 287.200012 12953.500000 1 287.500000 11103.000000 1 289.025002 14804.000000 1 289.411106 33309.000000 1 300.600006 1850.500000 1 300.916662 11103.000000 1 301.399994 12953.500000 1 301.600006 7402.000000 1 303.299988 1850.500000 1 303.600006 1850.500000 1 314.399994 1850.500000 1 315.158343 22206.000000 1 315.537502 14804.000000 1 315.799988 3701.000000 1 327.299988 1850.500000 1 328.000000 1850.500000 1 328.299988 1850.500000 1 328.899994 1850.500000 1 329.200012 3701.000000 1 329.399994 1850.500000 1 343.500000 3701.000000 1 353.100006 1850.500000 1 353.299988 7402.000000 1 353.899994 1850.500000 1 355.300000 9252.500000 1 356.299988 1850.500000 1 364.100006 3701.000000 1 364.700012 1850.500000 1 368.000000 1850.500000 1 368.399994 3701.000000 1 368.700002 5551.500000 1 371.413589 29578392.000000 999 373.700012 1850.500000 1 //

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