MassBank Record: FFF00124



 Brassicasterol; LC-APPI-QQ; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00124
RECORD_TITLE: Brassicasterol; LC-APPI-QQ; MS
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 MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: RETENTION_TIME 0.821067 min
MS$FOCUSED_ION: BASE_PEAK 381.399994 MS$FOCUSED_ION: ION_TYPE [M-H2O+H]+
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