MassBank Record: FFF00068



 beta-Sitosterol; 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: FFF00068
RECORD_TITLE: beta-Sitosterol; 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$NAME: beta-Sitosterol CH$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 0.820850 min
MS$FOCUSED_ION: BASE_PEAK 397.299988 MS$FOCUSED_ION: PRECURSOR_M/Z 397.600000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0002-0219000000-2d036f5c909b18e37eec PK$NUM_PEAK: 271 PK$PEAK: m/z int. rel.int. 53.700001 2000.500000 1 55.799999 4001.000000 1 57.000000 2000.500000 1 57.200001 2000.500000 1 65.000000 2000.500000 1 68.300003 2000.500000 1 68.900002 2000.500000 1 69.800003 2000.500000 1 70.800003 4001.000000 1 71.199997 6001.500000 2 71.400002 2000.500000 1 79.000000 4001.000000 1 79.500000 4001.000000 1 80.199997 2000.500000 1 80.450001 4001.000000 1 80.980000 20005.000000 6 81.300003 2000.500000 1 81.599998 2000.500000 1 82.199997 4001.000000 1 82.599998 2000.500000 1 82.850002 4001.000000 1 83.500000 2000.500000 1 84.149998 4001.000000 1 84.699997 2000.500000 1 85.099998 2000.500000 1 85.300003 4001.000000 1 85.500000 2000.500000 1 89.000000 2000.500000 1 90.900002 2000.500000 1 94.599998 8002.000000 2 94.900002 10002.500000 3 95.174997 8002.000000 2 95.500000 2000.500000 1 96.500000 4001.000000 1 96.900002 8002.000000 2 97.400002 4001.000000 1 99.000000 4001.000000 1 99.400002 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