MassBank Record: FFF00063



 beta-Sitosterol; LC-APPI-QQ; MS2; CE:60 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00063
RECORD_TITLE: beta-Sitosterol; LC-APPI-QQ; MS2; CE:60 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$FOCUSED_ION: BASE_PEAK 69.400002 MS$FOCUSED_ION: PRECURSOR_M/Z 397.600000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0kuv-9700000000-26a48197c01d609a567d PK$NUM_PEAK: 231 PK$PEAK: m/z int. rel.int. 40.400002 2000.500000 5 40.750000 4001.000000 10 41.200001 2000.500000 5 42.200001 8002.000000 21 43.200000 54013.500000 139 45.400002 2000.500000 5 51.000000 2000.500000 5 53.099998 2000.500000 5 54.000000 2000.500000 5 54.400002 10002.500000 26 55.126000 100025.000000 257 55.500000 14003.500000 36 56.500000 14003.500000 36 57.170491 122030.500000 314 57.799999 2000.500000 5 58.049999 4001.000000 10 65.199997 4001.000000 10 65.400002 2000.500000 5 66.099998 2000.500000 5 67.104080 98024.500000 252 69.112822 156039.000000 402 70.000000 4001.000000 10 70.599998 6001.500000 15 71.074999 24006.000000 62 71.418183 22005.500000 57 71.800003 4001.000000 10 73.000000 4001.000000 10 76.800003 8002.000000 21 77.000000 2000.500000 5 77.250000 4001.000000 10 77.500000 2000.500000 5 77.800003 4001.000000 10 78.000000 8002.000000 21 78.325003 8002.000000 21 79.015585 154038.500000 397 79.883335 12003.000000 31 81.082474 388097.000000 999 82.199997 4001.000000 10 83.104083 98024.500000 252 84.500000 2000.500000 5 84.800003 8002.000000 21 85.049999 20005.000000 51 89.750000 8002.000000 21 90.000000 6001.500000 15 90.993479 92023.000000 237 91.900002 10002.500000 26 93.020833 240060.000000 618 95.085417 384096.000000 989 96.099998 2000.500000 5 96.938462 26006.500000 67 97.400002 14003.500000 36 97.599998 2000.500000 5 102.599998 2000.500000 5 102.800003 2000.500000 5 103.025000 8002.000000 21 103.500000 6001.500000 15 104.968421 228057.000000 587 106.099998 4001.000000 10 106.856524 92023.000000 237 107.187498 96024.000000 247 107.900002 8002.000000 21 109.043902 164041.000000 422 109.950001 4001.000000 10 111.049999 4001.000000 10 111.300003 2000.500000 5 114.199997 2000.500000 5 114.900002 2000.500000 5 115.099998 2000.500000 5 115.500000 2000.500000 5 116.149998 4001.000000 10 116.400002 2000.500000 5 116.800003 6001.500000 15 117.000000 10002.500000 26 117.325000 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