MassBank Record: FFF00065



 beta-Sitosterol; 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: FFF00065
RECORD_TITLE: beta-Sitosterol; LC-APPI-QQ; MS2; CE:40 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$NAME: beta-Sitosterol CH$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$NUM_PEAK: 341 PK$PEAK: m/z int. rel.int. 40.900002 2000.500000 6 41.099998 2000.500000 6 42.700001 6001.500000 18 43.500000 4001.000000 12 44.900002 2000.500000 6 54.699999 12003.000000 36 55.299999 4001.000000 12 55.549999 4001.000000 12 55.799999 2000.500000 6 56.000000 2000.500000 6 56.200001 2000.500000 6 57.200000 34008.500000 102 57.500000 10002.500000 30 65.300003 2000.500000 6 66.400002 4001.000000 12 66.800003 14003.500000 42 67.300000 20005.000000 60 67.699997 2000.500000 6 67.900002 4001.000000 12 68.099998 6001.500000 18 68.599998 20005.000000 60 69.105555 72018.000000 217 69.900002 2000.500000 6 70.224998 8002.000000 24 71.136363 44011.000000 132 72.199997 2000.500000 6 72.800003 2000.500000 6 73.199997 4001.000000 12 73.599998 2000.500000 6 77.900002 2000.500000 6 78.199997 2000.500000 6 78.500000 4001.000000 12 79.000000 6001.500000 18 79.300003 6001.500000 18 79.500000 2000.500000 6 79.699997 2000.500000 6 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