MassBank Record: FFF00123



 Brassicasterol; 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: FFF00123
RECORD_TITLE: Brassicasterol; LC-APPI-QQ; MS2; CE:10 V; [M-H2O+H]+
DATE: 2016.01.19 (2011.03.01, 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$NAME: Brassicasterol CH$COMPOUND_CLASS: Natural Product; Sterol CH$FORMULA: C28H46O CH$EXACT_MASS: 398.35487 CH$SMILES: C(C(C=CC(C)C(C4)C(C3C4)(C)CCC(C13)C(C2)(C(CC(C2)O)=CC1)C)C)(C)C CH$IUPAC: InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19?,20?,22-,23?,24?,25?,26?,27?,28?/m0/s1 CH$LINK: CAS 474-67-9 CH$LINK: LIPIDBANK SST9065 CH$LINK: INCHIKEY OILXMJHPFNGGTO-FQRXBOAXSA-N
AC$INSTRUMENT: API2000 AC$INSTRUMENT_TYPE: LC-APPI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: RETENTION_TIME 0.820833 min
MS$FOCUSED_ION: BASE_PEAK 381.500000 MS$FOCUSED_ION: PRECURSOR_M/Z 381.400000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-001i-0009000000-10122e8d354a2dd524ff PK$NUM_PEAK: 266 PK$PEAK: m/z int. rel.int. 56.599998 3701.000000 1 56.900002 1850.500000 1 57.350000 3701.000000 1 66.800003 1850.500000 1 67.300003 3701.000000 1 68.000000 3701.000000 1 68.199997 1850.500000 1 69.199997 12953.500000 1 69.400002 1850.500000 1 70.800003 1850.500000 1 78.800003 1850.500000 1 80.800003 7402.000000 1 81.199999 22206.000000 1 82.699997 1850.500000 1 83.000000 11103.000000 1 83.300003 9252.500000 1 84.500000 1850.500000 1 84.699997 1850.500000 1 85.099998 1850.500000 1 91.199997 1850.500000 1 92.800003 3701.000000 1 93.000000 1850.500000 1 94.300003 1850.500000 1 95.000000 9252.500000 1 95.283335 11103.000000 1 96.699997 3701.000000 1 97.275002 7402.000000 1 99.300003 1850.500000 1 104.450001 3701.000000 1 105.099998 1850.500000 1 106.966667 11103.000000 1 107.425001 7402.000000 1 108.500000 1850.500000 1 108.830003 18505.000000 1 109.387502 14804.000000 1 110.000000 1850.500000 1 110.199997 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