ACCESSION: MSBNK-PFOS_research_group-FFF00118
RECORD_TITLE: Brassicasterol; LC-APPI-QQ; MS2; CE:60 V; [M-H2O+H]+
DATE: 2016.01.19 (Created 2011.03.01, modified 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 0.820850 min
MS$FOCUSED_ION: BASE_PEAK 93.099998
MS$FOCUSED_ION: PRECURSOR_M/Z 381.400000
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-067m-9700000000-2261d1b8077629fb789b
PK$NUM_PEAK: 353
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//
