MassBank Record: FFF00069



 beta-Sitosterol; LC-APPI-QQ; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00069
RECORD_TITLE: beta-Sitosterol; LC-APPI-QQ; MS
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 MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: RETENTION_TIME 0.821050 min
MS$FOCUSED_ION: BASE_PEAK 411.600006 MS$FOCUSED_ION: ION_TYPE [M-3]+,[M-H2O+H]+
PK$SPLASH: splash10-03dj-0089800000-eab1ddfab5fe1c6963f0 PK$NUM_PEAK: 193 PK$PEAK: m/z int. rel.int. 201.187613 2664888.000000 40 202.107999 1125375.000000 17 203.161493 2049683.000000 31 204.182514 549183.000000 8 205.162080 3217072.000000 48 206.120512 936312.000000 14 207.167567 1387962.500000 21 208.151304 517672.500000 8 209.189440 1904134.500000 29 210.256190 630210.000000 9 211.177624 2829943.000000 42 213.146569 2886962.000000 43 214.208148 1215405.000000 18 215.195489 2993497.500000 45 217.203916 1494498.000000 22 218.144230 702234.000000 11 219.160896 1473491.000000 22 221.156298 1929643.000000 29 223.173333 2453317.500000 37 224.256888 1012837.500000 15 225.255487 2433811.000000 36 226.235307 633211.000000 9 227.237037 1863621.000000 28 228.238340 759253.000000 11 229.200427 1404468.000000 21 231.192288 1790096.500000 27 232.227864 576192.000000 9 233.246946 1252917.500000 19 234.152404 1216905.500000 18 235.188950 1901133.500000 28 237.202531 3913304.000000 59 238.168905 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