MassBank Record: FFF00154



 Epicholestanol; LC-APPI-QQ; MS2; CE:40 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00154
RECORD_TITLE: Epicholestanol; LC-APPI-QQ; MS2; CE:40 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$FOCUSED_ION: BASE_PEAK 95.099998 MS$FOCUSED_ION: PRECURSOR_M/Z 371.300000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0532-9600000000-47dd06ff9793dd5e4efd PK$NUM_PEAK: 305 PK$PEAK: m/z int. rel.int. 38.599998 1850.500000 1 38.900002 1850.500000 1 39.099998 1850.500000 1 40.299999 3701.000000 1 40.599998 3701.000000 1 40.900002 5551.500000 1 41.199999 11103.000000 1 42.299999 1850.500000 1 42.950001 25907.000000 3 43.366667 33309.000000 4 43.900002 5551.500000 1 45.200001 1850.500000 1 52.400002 1850.500000 1 52.900002 3701.000000 1 53.200001 3701.000000 1 53.400002 1850.500000 1 53.599998 1850.500000 1 53.799999 5551.500000 1 55.105236 353445.500000 42 55.700001 11103.000000 1 57.121778 832725.000000 98 58.099998 5551.500000 1 58.549999 3701.000000 1 63.500000 1850.500000 1 64.199997 1850.500000 1 64.400002 3701.000000 1 64.850002 11103.000000 1 65.250000 11103.000000 1 67.111189 1587729.000000 187 69.145026 2120673.000000 250 70.400002 25907.000000 3 71.154724 470027.000000 55 71.800003 5551.500000 1 72.400002 1850.500000 1 72.900002 1850.500000 1 73.099998 5551.500000 1 73.300003 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