ACCESSION: MSBNK-PFOS_research_group-FFF00065
RECORD_TITLE: beta-Sitosterol; LC-APPI-QQ; MS2; CE:40 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$NAME: beta-Sitosterol
CH$COMPOUND_CLASS: Natural Product; Sterol
CH$FORMULA: C29H50O
CH$EXACT_MASS: 414.38617
CH$SMILES: C(C4)C(C(CC4O)=3)(C(C(CC3)2)CCC(C21)(C(CC1)C(C)CCC(C(C)C)CC)C)C
CH$IUPAC: InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20?,21?,23-,24?,25?,26?,27?,28?,29?/m0/s1
CH$LINK: CAS
83-46-5
CH$LINK: LIPIDBANK
SST9067
CH$LINK: INCHIKEY
KZJWDPNRJALLNS-GDQWMHGZSA-N
AC$INSTRUMENT: API2000
AC$INSTRUMENT_TYPE: LC-APPI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$CHROMATOGRAPHY: RETENTION_TIME 0.820867 min
MS$FOCUSED_ION: BASE_PEAK 81.099998
MS$FOCUSED_ION: PRECURSOR_M/Z 397.600000
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-06s2-3910000000-e1b1bb687f04ada48965
PK$NUM_PEAK: 341
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//
