MassBank Record: FFF00064



 beta-Sitosterol; LC-APPI-QQ; MS2; CE:50 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00064
RECORD_TITLE: beta-Sitosterol; LC-APPI-QQ; MS2; CE:50 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 0.820833 min
MS$FOCUSED_ION: BASE_PEAK 118.900002 MS$FOCUSED_ION: PRECURSOR_M/Z 397.600000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-05mk-7910000000-32ea7837e4455fca48ff PK$NUM_PEAK: 274 PK$PEAK: m/z int. rel.int. 40.500000 2000.500000 5 40.700001 2000.500000 5 41.099998 2000.500000 5 41.299999 2000.500000 5 42.000000 2000.500000 5 43.069999 20005.000000 52 43.299999 14003.500000 36 45.200001 2000.500000 5 53.900002 2000.500000 5 54.099998 2000.500000 5 54.911765 34008.500000 88 55.200001 24006.000000 62 56.000000 2000.500000 5 56.987501 64016.000000 167 65.400002 2000.500000 5 65.900002 4001.000000 10 66.199997 2000.500000 5 67.069230 52013.000000 135 67.900002 4001.000000 10 68.099998 4001.000000 10 69.162195 164041.000000 427 69.800003 4001.000000 10 70.199997 6001.500000 16 70.400002 8002.000000 21 70.699997 18004.500000 47 71.248148 54013.500000 140 71.800003 2000.500000 5 73.400002 2000.500000 5 73.699997 2000.500000 5 76.699997 2000.500000 5 76.900002 4001.000000 10 77.250000 8002.000000 21 77.599998 2000.500000 5 78.000000 6001.500000 16 78.400002 8002.000000 21 79.099998 30007.500000 78 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