MassBank Record: FFF00157



 Epicholestanol; 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: FFF00157
RECORD_TITLE: Epicholestanol; LC-APPI-QQ; MS2; CE:10 V; [M-H2O+H]+
DATE: 2016.01.19 (2011.04.04, 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$NAME: Epicholestanol CH$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$LINK: CAS 516-95-0 CH$LINK: LIPIDBANK SST0206 CH$LINK: INCHIKEY QYIXCDOBOSTCEI-LNXFVTSZSA-N
AC$INSTRUMENT: API2000 AC$INSTRUMENT_TYPE: LC-APPI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: RETENTION_TIME 0.820850 min
MS$FOCUSED_ION: BASE_PEAK 371.299988 MS$FOCUSED_ION: PRECURSOR_M/Z 371.300000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-00di-0009000000-a7bfbb5ecad8a5f5c4b1 PK$NUM_PEAK: 109 PK$PEAK: m/z int. rel.int. 81.199997 1850.500000 1 95.400002 3701.000000 2 97.099998 1850.500000 1 97.450001 3701.000000 2 107.000000 1850.500000 1 109.099998 3701.000000 2 109.350002 3701.000000 2 110.699997 1850.500000 1 111.300003 1850.500000 1 122.599998 1850.500000 1 122.900002 1850.500000 1 123.149998 3701.000000 2 125.400002 1850.500000 1 130.600006 1850.500000 1 134.699997 1850.500000 1 135.000000 5551.500000 3 135.300003 1850.500000 1 137.199997 1850.500000 1 137.500000 1850.500000 1 139.000000 1850.500000 1 139.199997 1850.500000 1 147.000000 1850.500000 1 147.399994 1850.500000 1 149.100006 3701.000000 2 149.349998 3701.000000 2 151.000000 5551.500000 3 151.300003 1850.500000 1 162.899994 5551.500000 3 163.100006 1850.500000 1 163.399999 5551.500000 3 164.800003 1850.500000 1 165.100006 3701.000000 2 165.399994 7402.000000 4 176.699997 1850.500000 1 176.899994 1850.500000 1 177.100006 1850.500000 1 177.399994 3701.000000 2 179.100006 1850.500000 1 179.300003 5551.500000 3 181.399994 1850.500000 1 189.000000 1850.500000 1 189.300003 1850.500000 1 189.500000 3701.000000 2 191.300003 3701.000000 2 193.399994 1850.500000 1 202.899994 1850.500000 1 203.199997 7402.000000 4 203.399994 1850.500000 1 204.699997 1850.500000 1 205.000000 5551.500000 3 205.199997 9252.500000 5 205.399994 7402.000000 4 205.699997 1850.500000 1 207.259998 9252.500000 5 207.699997 3701.000000 2 217.600006 5551.500000 3 218.699997 1850.500000 1 218.899994 3701.000000 2 219.399999 5551.500000 3 220.000000 1850.500000 1 221.100006 3701.000000 2 221.300003 1850.500000 1 221.600006 1850.500000 1 231.000000 1850.500000 1 231.300003 3701.000000 2 232.949997 3701.000000 2 233.199997 1850.500000 1 234.899999 5551.500000 3 235.199997 3701.000000 2 235.399994 1850.500000 1 237.199997 1850.500000 1 239.000000 1850.500000 1 241.100006 1850.500000 1 245.000000 1850.500000 1 247.259998 9252.500000 5 247.600006 1850.500000 1 247.899994 1850.500000 1 249.199997 3701.000000 2 251.000000 1850.500000 1 259.100006 1850.500000 1 259.349991 3701.000000 2 259.700012 1850.500000 1 261.100006 1850.500000 1 261.324989 7402.000000 4 265.100006 1850.500000 1 267.100006 1850.500000 1 273.100006 1850.500000 1 275.200012 1850.500000 1 275.799988 1850.500000 1 279.000000 1850.500000 1 280.100006 1850.500000 1 287.100006 1850.500000 1 287.799988 1850.500000 1 298.100006 1850.500000 1 314.899994 1850.500000 1 315.100006 1850.500000 1 315.299988 5551.500000 3 329.500000 1850.500000 1 339.700012 1850.500000 1 341.200012 1850.500000 1 343.299988 1850.500000 1 354.000000 1850.500000 1 354.500000 1850.500000 1 355.100006 5551.500000 3 355.299988 1850.500000 1 369.600006 1850.500000 1 370.000000 7402.000000 4 371.500274 2024447.000000 999 372.299988 1850.500000 1 //

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