MassBank Record: FFF00270



 Stigmasterol; 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: FFF00270
RECORD_TITLE: Stigmasterol; LC-APPI-QQ; MS2; CE:10 V; [M-H2O+H]+
DATE: 2016.01.19 (2011.04.05, 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$NAME: Stigmasterol CH$COMPOUND_CLASS: Natural Product; Sterol CH$FORMULA: C29H48O CH$EXACT_MASS: 412.37052 CH$SMILES: C(C4)C(C(CC4O)=3)(C(C(CC3)2)CCC(C21)(C(CC1)C(C)C=CC(C(C)C)CC)C)C CH$IUPAC: InChI=1S/C29H48O/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/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20?,21?,23-,24?,25?,26?,27?,28?,29?/m0/s1 CH$LINK: CAS 83-48-7 CH$LINK: LIPIDBANK SST0019 CH$LINK: INCHIKEY HCXVJBMSMIARIN-WWUFFIEYSA-N
AC$INSTRUMENT: API2000 AC$INSTRUMENT_TYPE: LC-APPI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: RETENTION_TIME 0.820883 min
MS$FOCUSED_ION: BASE_PEAK 395.299988 MS$FOCUSED_ION: PRECURSOR_M/Z 395.500000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0002-0009000000-27bd3759349ad8f1ef5d PK$NUM_PEAK: 219 PK$PEAK: m/z int. rel.int. 68.500000 1850.500000 1 80.800003 3701.000000 1 82.199997 1850.500000 1 82.500000 1850.500000 1 82.800003 3701.000000 1 83.000000 9252.500000 1 83.699997 1850.500000 1 94.800003 1850.500000 1 95.199997 3701.000000 1 97.133334 11103.000000 1 107.049999 3701.000000 1 107.400002 1850.500000 1 108.400002 1850.500000 1 108.900002 3701.000000 1 109.300003 3701.000000 1 109.900002 1850.500000 1 110.699997 1850.500000 1 111.199997 1850.500000 1 112.900002 1850.500000 1 120.900002 1850.500000 1 121.240001 9252.500000 1 122.900002 3701.000000 1 123.250000 7402.000000 1 124.800003 1850.500000 1 125.400002 5551.500000 1 130.699997 1850.500000 1 132.600006 1850.500000 1 133.100006 5551.500000 1 133.600006 1850.500000 1 134.250000 3701.000000 1 134.600006 1850.500000 1 135.199997 5551.500000 1 135.500000 1850.500000 1 137.000000 5551.500000 1 138.300003 1850.500000 1 138.550003 7402.000000 1 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